Receptor
PDB id Resolution Class Description Source Keywords
3ET0 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF PPARGAMMA WITH 3-(5-METHOXY-1H-INDOL-3-YL)- PROPIONIC ACID HOMO SAPIENS PPAR PPARG PPARGAMMA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR ALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET0 A:1;
Valid;
none;
submit data
219.237 C12 H13 N O3 COc1c...
GLC B:2;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4Y 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN PPAR-GAMMA-LIGAND BINDING DOMAIN COMPLEXED WITH AN INDOLE-BASED MODULATOR HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN LBD ALPHA HELIX SANDWICH PPAR-HOMODIMER SPPARGM PARTIAL AGONIST TRANSCRIPTION
Ref.: THE DIFFERENTIAL INTERACTIONS OF PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGANDS WITH TYR473 IS A PHYSICAL BASIS FOR THEIR UNIQUE BIOLOGICAL ACTIVITIES. MOL.PHARMACOL. V. 73 62 2008
Members (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 6DGL - GEV C23 H18 N2 O4 S Cc1c(nc(o1....
2 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
3 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
4 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
70% Homology Family (117)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 6DGL - GEV C23 H18 N2 O4 S Cc1c(nc(o1....
2 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
3 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
4 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
82 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
83 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
84 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
85 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
86 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
87 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
88 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
89 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
90 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
91 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
92 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
93 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
94 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
95 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
96 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
97 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
98 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
99 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
100 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
101 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
102 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
103 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
104 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
105 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
106 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
107 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
108 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
109 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
110 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
111 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
112 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
113 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
114 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
115 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
116 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
117 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
50% Homology Family (137)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 6DGL - GEV C23 H18 N2 O4 S Cc1c(nc(o1....
2 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
3 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
4 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
82 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
83 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
84 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
85 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
86 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
87 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
88 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
89 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
90 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
91 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
92 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
93 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
94 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
95 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
96 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
97 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
98 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
99 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
100 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
101 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
102 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
103 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
104 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
105 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
106 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
107 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
108 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
109 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
110 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
111 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
112 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
113 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
114 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
115 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
116 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
117 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
118 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
119 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
120 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
121 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
122 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
123 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
124 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
125 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
126 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
127 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
128 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
129 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
130 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
131 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
132 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
133 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
134 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
135 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
136 5YSY - 90L C29 H48 O4 C[C@H](CCC....
137 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ET0; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ET0 1 1
2 MYI 0.679245 0.971429
3 ML1 0.627119 0.645833
4 F1V 0.587302 0.62
5 IOP 0.491228 0.8
Ligand no: 2; Ligand: GLC; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 ALL 1 1
2 WOO 1 1
3 BMA 1 1
4 GAL 1 1
5 MAN 1 1
6 BGC 1 1
7 GIV 1 1
8 GXL 1 1
9 GLC 1 1
10 GLA 1 1
11 RIB 0.653846 0.866667
12 32O 0.653846 0.866667
13 BDR 0.653846 0.866667
14 AHR 0.653846 0.866667
15 Z6J 0.653846 0.866667
16 FUB 0.653846 0.866667
17 GLA BMA 0.511628 0.848485
18 GLA BGC 0.511628 0.848485
19 MAN MAN 0.511628 0.848485
20 GAL GLC 0.511628 0.848485
21 GLA GLC 0.511628 0.848485
22 BGC GLA 0.511628 0.848485
23 MLB 0.511628 0.848485
24 BMA GLA 0.511628 0.848485
25 LAK 0.511628 0.848485
26 GAL GAL 0.511628 0.848485
27 MAN BMA 0.511628 0.848485
28 YDR 0.5 0.8
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
31 BMA MAN MAN 0.488889 0.848485
32 EMZ 0.472222 0.794118
33 G6P 0.461538 0.675
34 BGP 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 BG6 0.461538 0.675
38 M6D 0.461538 0.675
39 G2F 0.457143 0.875
40 1GN 0.457143 0.777778
41 95Z 0.457143 0.777778
42 SHG 0.457143 0.875
43 2FG 0.457143 0.875
44 X6X 0.457143 0.777778
45 GCS 0.457143 0.777778
46 PA1 0.457143 0.777778
47 2H5 0.457143 0.875
48 G3F 0.457143 0.875
49 GAF 0.457143 0.875
50 GLA GAL 0.454545 0.848485
51 LB2 0.454545 0.848485
52 CBK 0.454545 0.848485
53 MAL 0.454545 0.848485
54 GLC GLC 0.454545 0.848485
55 MAB 0.454545 0.848485
56 LBT 0.454545 0.848485
57 GLA GLA 0.454545 0.848485
58 BGC GAL 0.454545 0.848485
59 N9S 0.454545 0.848485
60 GLC GAL 0.454545 0.848485
61 GAL BGC 0.454545 0.848485
62 M3M 0.454545 0.848485
63 B2G 0.454545 0.848485
64 GLC BGC 0.454545 0.848485
65 CBI 0.454545 0.848485
66 BGC BMA 0.454545 0.848485
67 LAT 0.454545 0.848485
68 BMA BMA 0.454545 0.848485
69 BMA GAL 0.454545 0.848485
70 MAN GLC 0.454545 0.848485
71 NGR 0.454545 0.848485
72 GLC SGC 0.444444 0.8
73 TCB 0.444444 0.8
74 3MG 0.444444 0.875
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 2M4 0.431818 0.848485
78 BMA MAN 0.431818 0.848485
79 BGC GLC 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CE8 0.416667 0.848485
84 CE6 0.416667 0.848485
85 BGC GLC GLC GLC 0.416667 0.848485
86 GLA GAL BGC 0.416667 0.848485
87 BGC BGC BGC GLC 0.416667 0.848485
88 MLR 0.416667 0.848485
89 BGC BGC GLC 0.416667 0.848485
90 MTT 0.416667 0.848485
91 GLC GLC GLC GLC GLC 0.416667 0.848485
92 B4G 0.416667 0.848485
93 GAL FUC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BMA BMA BMA 0.416667 0.848485
96 CTR 0.416667 0.848485
97 GLA GAL GLC 0.416667 0.848485
98 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
99 BMA MAN BMA 0.416667 0.848485
100 GAL GAL GAL 0.416667 0.848485
101 GLC BGC GLC 0.416667 0.848485
102 MAN BMA BMA 0.416667 0.848485
103 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC GLC 0.416667 0.848485
105 MAN BMA BMA BMA BMA 0.416667 0.848485
106 CE5 0.416667 0.848485
107 BGC GLC GLC 0.416667 0.848485
108 CTT 0.416667 0.848485
109 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
110 CEY 0.416667 0.848485
111 GLC GAL GAL 0.416667 0.848485
112 DXI 0.416667 0.848485
113 CT3 0.416667 0.848485
114 GLC BGC BGC 0.416667 0.848485
115 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
116 GLC BGC BGC BGC BGC 0.416667 0.848485
117 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
118 BMA BMA BMA BMA BMA 0.416667 0.848485
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
120 MT7 0.416667 0.848485
121 CEX 0.416667 0.848485
122 BGC BGC BGC BGC 0.416667 0.848485
123 GLC BGC BGC BGC 0.416667 0.848485
124 BGC BGC BGC 0.416667 0.848485
125 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 GLC GLC GLC GLC 0.408163 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 GLC GLC BGC 0.408163 0.848485
130 GLC GLC GLC 0.408163 0.848485
131 SGC SGC BGC 0.408163 0.8
132 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
133 TRE 0.405405 0.848485
134 1LL 0.405405 0.771429
135 TDG 0.405405 0.771429
136 BM3 0.404762 0.7
137 NDG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 NGA 0.404762 0.7
141 NAG 0.404762 0.7
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
143 FUB AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4Y; Ligand: C03; 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: 2p4y.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P4Y; Ligand: C03; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2p4y.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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