Receptor
PDB id Resolution Class Description Source Keywords
4EM9 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN PPAR GAMMA IN COMPLEX WITH NONANOIC ACIDS HOMO SAPIENS NUCLEAR RECEPTOR RETINOIC ACID RECEPTOR NUCLEUS TRANSCRIP
Ref.: MEDIUM CHAIN FATTY ACIDS ARE SELECTIVE PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR (PPAR) GAMMA ACTIVA PAN-PPAR PARTIAL AGONISTS PLOS ONE V. 7 36297 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TCE B:502;
Valid;
none;
submit data
250.186 C9 H15 O6 P C(CP(...
KNA B:501;
A:503;
A:502;
A:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
158.238 C9 H18 O2 CCCCC...
GOL B:503;
B:504;
A:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(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 (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 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 6T9C - MX8 C18 H28 N2 O4 CCCCCCOc1c....
5 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
6 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
7 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
8 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
9 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
10 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
11 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
12 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
13 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
14 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
15 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
16 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
17 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
18 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
19 6QJ5 Kd = 30.1 nM H8R C20 H31 N O4 CCCCCCCCOc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
25 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
26 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
27 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
28 6ZLY Kd = 94 nM QMH C18 H27 N O4 CCCCCCOc1c....
29 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
30 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
31 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
32 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
33 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
34 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
35 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
36 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
37 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
38 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
39 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
40 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
41 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
42 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
43 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
44 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
45 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
46 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
47 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
48 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
49 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
50 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
51 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
52 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
53 6L89 Ki = 2.64 uM E7C C24 H24 O7 CC(=CCc1cc....
54 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
55 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
56 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
57 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
58 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
59 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
60 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
61 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
62 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
63 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
64 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
65 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
66 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
67 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
68 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
69 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
70 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
71 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
72 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
73 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
74 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
75 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
76 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
77 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
78 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
79 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
80 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
81 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
82 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
83 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
84 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
85 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
70% Homology Family (144)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 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 6T9C - MX8 C18 H28 N2 O4 CCCCCCOc1c....
5 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
6 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
7 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
8 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
9 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
10 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
11 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
12 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
13 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
14 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
15 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
16 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
17 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
18 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
19 6QJ5 Kd = 30.1 nM H8R C20 H31 N O4 CCCCCCCCOc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
25 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
26 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
27 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
28 6ZLY Kd = 94 nM QMH C18 H27 N O4 CCCCCCOc1c....
29 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
30 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
31 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
32 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
33 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
34 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
35 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
36 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
37 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
38 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
39 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
40 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
41 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
42 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
43 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
44 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
45 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
46 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
47 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
48 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
49 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
50 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
51 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
52 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
53 6L89 Ki = 2.64 uM E7C C24 H24 O7 CC(=CCc1cc....
54 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
55 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
56 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
57 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
58 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
59 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
60 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
61 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
62 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
63 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
64 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
65 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
66 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
67 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
68 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
69 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
70 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
71 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
72 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
73 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
74 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
75 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
76 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
77 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
78 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
79 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
80 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
81 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
82 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
83 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
84 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
85 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
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 = 31.6 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
116 6LX5 - C5F C13 H14 Cl2 O3 CC(C)(C(=O....
117 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
118 6LX8 - OLA C18 H34 O2 CCCCCCCCC=....
119 6KB4 - P7F C28 H30 N2 O6 CC[C@H](C(....
120 6LX6 - PLM C16 H32 O2 CCCCCCCCCC....
121 6KB0 - ITY C20 H24 O2 CCCCCC#CCC....
122 6LXC - EWR C25 H29 N O4 S CCO[C@@H](....
123 6LXA - EPA C20 H30 O2 CCC=C/CC=C....
124 6KB2 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
125 6KAZ - P7F C28 H30 N2 O6 CC[C@H](C(....
126 6KBA - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
127 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
128 6KB5 - ITY C20 H24 O2 CCCCCC#CCC....
129 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
130 6KB1 - T4T C16 H32 O2 S CCCCCCCCCC....
131 6LX4 - F5A C17 H15 Cl O4 CC(C)(C(=O....
132 6KB8 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
133 6KAX - PLM C16 H32 O2 CCCCCCCCCC....
134 6LXB - EWR C25 H29 N O4 S CCO[C@@H](....
135 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
136 6KB7 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
137 6KB3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
138 6LX7 - STE C18 H36 O2 CCCCCCCCCC....
139 6KAY - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
140 6KB6 - T4T C16 H32 O2 S CCCCCCCCCC....
141 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
142 6LX9 - ACD C20 H32 O2 CCCCCC=C/C....
143 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
144 6KB9 - P7F C28 H30 N2 O6 CC[C@H](C(....
50% Homology Family (165)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 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 6T9C - MX8 C18 H28 N2 O4 CCCCCCOc1c....
5 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
6 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
7 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
8 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
9 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
10 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
11 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
12 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
13 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
14 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
15 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
16 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
17 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
18 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
19 6QJ5 Kd = 30.1 nM H8R C20 H31 N O4 CCCCCCCCOc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
25 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
26 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
27 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
28 6ZLY Kd = 94 nM QMH C18 H27 N O4 CCCCCCOc1c....
29 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
30 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
31 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
32 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
33 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
34 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
35 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
36 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
37 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
38 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
39 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
40 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
41 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
42 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
43 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
44 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
45 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
46 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
47 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
48 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
49 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
50 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
51 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
52 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
53 6L89 Ki = 2.64 uM E7C C24 H24 O7 CC(=CCc1cc....
54 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
55 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
56 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
57 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
58 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
59 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
60 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
61 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
62 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
63 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
64 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
65 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
66 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
67 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
68 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
69 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
70 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
71 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
72 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
73 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
74 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
75 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
76 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
77 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
78 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
79 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
80 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
81 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
82 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
83 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
84 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
85 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
86 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
87 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
88 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
89 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
90 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
91 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
92 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
93 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
94 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
95 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
96 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
97 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
98 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
99 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
100 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
101 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
102 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
103 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
104 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
105 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
106 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
107 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
108 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
109 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
110 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
111 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
112 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
113 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
114 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
115 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
116 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
117 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
118 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
119 3PEQ ic50 = 31.6 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
120 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
121 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
122 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
123 5C4U ic50 = 1.9 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
124 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
125 6TLM ic50 = 425 nM MJE C20 H12 Cl2 N2 O3 S Cc1cc2c(s1....
126 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
127 6LX5 - C5F C13 H14 Cl2 O3 CC(C)(C(=O....
128 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
129 6LX8 - OLA C18 H34 O2 CCCCCCCCC=....
130 6KB4 - P7F C28 H30 N2 O6 CC[C@H](C(....
131 6LX6 - PLM C16 H32 O2 CCCCCCCCCC....
132 6KB0 - ITY C20 H24 O2 CCCCCC#CCC....
133 6LXC - EWR C25 H29 N O4 S CCO[C@@H](....
134 6LXA - EPA C20 H30 O2 CCC=C/CC=C....
135 6KB2 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
136 6KAZ - P7F C28 H30 N2 O6 CC[C@H](C(....
137 6KBA - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
138 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
139 6KB5 - ITY C20 H24 O2 CCCCCC#CCC....
140 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
141 6KB1 - T4T C16 H32 O2 S CCCCCCCCCC....
142 6LX4 - F5A C17 H15 Cl O4 CC(C)(C(=O....
143 6KB8 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
144 6KAX - PLM C16 H32 O2 CCCCCCCCCC....
145 6LXB - EWR C25 H29 N O4 S CCO[C@@H](....
146 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
147 6KB7 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
148 6KB3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
149 6LX7 - STE C18 H36 O2 CCCCCCCCCC....
150 6KAY - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
151 6KB6 - T4T C16 H32 O2 S CCCCCCCCCC....
152 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
153 6LX9 - ACD C20 H32 O2 CCCCCC=C/C....
154 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
155 6KB9 - P7F C28 H30 N2 O6 CC[C@H](C(....
156 4X1F Kd = 10.8 nM 3WF C20 H24 O2 C[C@]12CC[....
157 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
158 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
159 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
160 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
161 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
162 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
163 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
164 5YSY - 90L C29 H48 O4 C[C@H](CCC....
165 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TCE 1 1
2 SIN 0.45 0.625
Ligand no: 2; Ligand: KNA; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 Z3P 0.9168
Ligand no: 2; Ligand: KNA; Similar ligands found: 205
No: Ligand Similarity coefficient
1 011 0.9621
2 GVA 0.9599
3 SPD 0.9521
4 CLT 0.9513
5 8AC 0.9479
6 TEG 0.9461
7 MLZ 0.9445
8 N8C 0.9441
9 GC7 0.9362
10 HPL 0.9327
11 D10 0.9309
12 4DI 0.9305
13 NOT 0.9303
14 OKS 0.9301
15 U4G 0.9271
16 ODI 0.9264
17 SS9 0.9243
18 7XA 0.9229
19 ARG 0.9208
20 DAR 0.9205
21 OYA 0.9200
22 AE3 0.9191
23 ENV 0.9186
24 ZE7 0.9182
25 0L1 0.9180
26 2FM 0.9179
27 DIA 0.9178
28 EXY 0.9170
29 LPA 0.9157
30 HRG 0.9154
31 BOW 0.9152
32 CIR 0.9142
33 64Z 0.9133
34 KAP 0.9128
35 CUW 0.9113
36 1N5 0.9098
37 MGB 0.9098
38 ILO 0.9096
39 ALY 0.9095
40 JX7 0.9093
41 RED 0.9091
42 37Z 0.9091
43 ASF 0.9090
44 OOG 0.9088
45 HNE 0.9078
46 UN1 0.9075
47 PJL 0.9073
48 HAR 0.9072
49 ENW 0.9070
50 GRQ 0.9064
51 XOG 0.9058
52 IAR 0.9049
53 M1T 0.9034
54 NWH 0.9034
55 H7Y 0.9032
56 GGG 0.9023
57 HJD 0.9021
58 MLY 0.9017
59 OKP 0.9006
60 NSD 0.9005
61 AHL 0.8998
62 Q9C 0.8990
63 2J3 0.8987
64 GGB 0.8981
65 SLZ 0.8977
66 MF3 0.8976
67 HPO 0.8974
68 HPN 0.8966
69 AHN 0.8959
70 N7I 0.8959
71 CIY 0.8959
72 9OD 0.8956
73 6XA 0.8950
74 LYS 0.8949
75 4JK 0.8949
76 DNN 0.8948
77 GLY GLY GLY 0.8947
78 XEN 0.8946
79 11C 0.8944
80 4TB 0.8940
81 AG2 0.8938
82 1AE 0.8933
83 NPI 0.8932
84 LPB 0.8930
85 UNA 0.8927
86 E8U 0.8922
87 PUW 0.8920
88 DHH 0.8917
89 N6C 0.8917
90 KPA 0.8917
91 NNH 0.8913
92 58X 0.8904
93 API 0.8903
94 NFZ 0.8901
95 A98 0.8898
96 KPC 0.8896
97 ACA 0.8895
98 1PS 0.8891
99 26P 0.8890
100 6CL 0.8884
101 2JJ 0.8881
102 A5P 0.8874
103 PRO GLY 0.8873
104 XRX 0.8871
105 M3L 0.8869
106 WT2 0.8867
107 6C8 0.8860
108 AZM 0.8850
109 6HN 0.8847
110 DXP 0.8837
111 CXP 0.8835
112 3OL 0.8835
113 BHU 0.8835
114 FXY 0.8825
115 KQY 0.8825
116 HC4 0.8824
117 VUR 0.8822
118 DLY 0.8820
119 7OD 0.8811
120 IJ6 0.8804
121 OHJ 0.8803
122 5PV 0.8802
123 6C4 0.8802
124 KLS 0.8798
125 3S9 0.8795
126 MHN 0.8795
127 DX5 0.8792
128 7BC 0.8790
129 3H2 0.8783
130 REL 0.8783
131 ZZU 0.8780
132 RD4 0.8773
133 N9M 0.8769
134 JFJ 0.8768
135 TBJ 0.8758
136 X1R 0.8756
137 5TO 0.8755
138 BHL 0.8754
139 M3B 0.8751
140 PMV 0.8748
141 YIP 0.8746
142 FOM 0.8742
143 DZA 0.8741
144 SRO 0.8740
145 PBN 0.8740
146 GB5 0.8738
147 6FG 0.8733
148 6J5 0.8730
149 DHM 0.8725
150 27K 0.8718
151 P93 0.8717
152 NMH 0.8715
153 MKN 0.8709
154 AKG 0.8708
155 TSS 0.8708
156 650 0.8699
157 3KJ 0.8699
158 6C5 0.8692
159 5H6 0.8687
160 DEW 0.8684
161 GPE 0.8681
162 LDP 0.8679
163 OCT 0.8675
164 2FX 0.8674
165 ONH 0.8672
166 JMG 0.8668
167 HSA 0.8667
168 PBA 0.8667
169 KLE 0.8666
170 9GB 0.8665
171 SB7 0.8661
172 NTU 0.8660
173 GZ2 0.8652
174 DMA 0.8646
175 37E 0.8636
176 GLO 0.8633
177 VFG 0.8632
178 6C9 0.8626
179 NBB 0.8625
180 D53 0.8617
181 GLU 0.8614
182 DA2 0.8610
183 YI6 0.8610
184 RGP 0.8608
185 HCI 0.8606
186 C9E 0.8606
187 60L 0.8606
188 HL6 0.8605
189 FER 0.8605
190 B3M 0.8601
191 M3P 0.8599
192 LSQ 0.8594
193 3PG 0.8594
194 PG0 0.8580
195 VXX 0.8574
196 SOR 0.8574
197 5XA 0.8571
198 16D 0.8569
199 7MX 0.8568
200 HPT 0.8555
201 REG 0.8548
202 9VQ 0.8541
203 8WT 0.8541
204 TYR 0.8513
205 LIK 0.8509
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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