Receptor
PDB id Resolution Class Description Source Keywords
3JZC 2.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR-BETA BOUND TO THE SELECTIVE THYROMIM HOMO SAPIENS TR TRIAC ENTROPY DEAFNESS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS RECEPTOR TRANSCRIPTION TRANSCRIPTION REZINC-FINGER
Ref.: GAINING LIGAND SELECTIVITY IN THYROID HORMONE RECEP ENTROPY. PROC.NATL.ACAD.SCI.USA V. 106 20717 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HY A:1;
 Valid;
 none;
 ic50 ~ 1 nM
621.932 C14 H9 I3 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N46 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COM WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC HOMO SAPIENS TRANSCRIPTION
Ref.: DISCOVERY OF A NOVEL SERIES OF 6-AZAURACIL-BASED TH HORMONE RECEPTOR LIGANDS: POTENT, TRBETA SUBTYPE-SE THYROMIMETICS BIOORG.MED.CHEM.LETT. V. 13 379 2003
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
2 2PIN - LEG C15 H20 O CCCCCCc1cc....
3 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
5 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
6 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
7 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
9 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
5 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
6 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
7 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
8 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
9 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
10 2PIN - LEG C15 H20 O CCCCCCc1cc....
11 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
12 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
13 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
14 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
15 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
16 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
17 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
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: 4HY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4HY 1 1
2 T3 0.644068 0.736842
3 T4A 0.611111 1
4 T33 0.422535 0.736842
5 IH5 0.405797 0.848485
Similar Ligands (3D)
Ligand no: 1; Ligand: 4HY; Similar ligands found: 23
No: Ligand Similarity coefficient
1 T44 0.9315
2 KFS 0.9087
3 OEF 0.9070
4 W1G 0.9046
5 HGK 0.9019
6 PV4 0.9007
7 IO2 0.8955
8 B72 0.8872
9 VIB 0.8829
10 E9P 0.8784
11 JW2 0.8725
12 FT2 0.8666
13 QTJ 0.8646
14 AT2 0.8637
15 5PP 0.8635
16 A11 0.8624
17 FT3 0.8613
18 EWD 0.8602
19 QTK 0.8563
20 43F 0.8560
21 RCF 0.8534
22 9HK 0.8521
23 JA3 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N46; Ligand: PFA; 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: 1n46.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N46; Ligand: PFA; 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: 1n46.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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