Receptor
PDB id Resolution Class Description Source Keywords
3ILZ 1.85 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF TR-ALFA BOUND TO SELECTIVE THYROMIMETIC GC-1 IN SPACE GROUP HOMO SAPIENS NUCLEAR RECEPTOR SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS OF GC-1 SELECTIVITY FOR THYROID HO RECEPTOR ISOFORMS. BMC STRUCT.BIOL. V. 8 8 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B72 A:1;
Valid;
none;
submit data
328.402 C20 H24 O4 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JZB 2.01 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR-ALFA BOUND TO THE SELECTIVE THYROMIM HOMO SAPIENS TRIAC TR THYROID ENTROPY DNA-BINDING METAL-BINDING NUCRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FIN
Ref.: GAINING LIGAND SELECTIVITY IN THYROID HORMONE RECEP ENTROPY. PROC.NATL.ACAD.SCI.USA V. 106 20717 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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....
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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
3 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
4 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
5 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
6 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
7 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
8 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
9 2PIN - LEG C15 H20 O CCCCCCc1cc....
10 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
11 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
12 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
13 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
14 2LBD - REA C20 H28 O2 CC1=C(C(CC....
15 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B72; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B72 1 1
2 G24 0.567568 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JZB; Ligand: 4HY; 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: 3jzb.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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