Receptor
PDB id Resolution Class Description Source Keywords
1XZX 2.5 Å NON-ENZYME: SIGNAL_HORMONE THYROXINE-THYROID HORMONE RECEPTOR INTERACTIONS HOMO SAPIENS HORMONE/GROWTH FACTOR RECEPTOR HORMONE-GROWTH FACTOR RECEPTCOMPLEX
Ref.: THYROXINE-THYROID HORMONE RECEPTOR INTERACTIONS. J.BIOL.CHEM. V. 279 55801 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC X:501;
X:502;
X:503;
X:504;
X:505;
X:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
136.989 C2 H6 As O2 C[As]...
T3 X:500;
Valid;
none;
Kd = 0.06 nM
650.973 C15 H12 I3 N 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 286 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 209 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 (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
5 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
6 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
7 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
9 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
10 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
11 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
12 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
13 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
14 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
15 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
16 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
17 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
18 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
19 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
20 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
21 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
22 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
23 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
24 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
25 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
26 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
27 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
28 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
29 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
30 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
31 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
32 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
33 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
34 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
35 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
36 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
37 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
38 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
39 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
40 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
41 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
42 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
43 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
44 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
45 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
46 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
47 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
48 3LBD - REA C20 H28 O2 CC1=C(C(CC....
49 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
50 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
51 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
52 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
53 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 T3 1 1
2 T44 0.644068 1
3 4HY 0.644068 0.736842
4 T33 0.606061 1
5 IYR 0.561404 0.891892
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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