Receptor
PDB id Resolution Class Description Source Keywords
2J4A 2.2 Å NON-ENZYME: SIGNAL_HORMONE HUMAN THYROID HORMONE RECEPTOR BETA LIGAND BINDING DOMAIN IN WITH KB131084 HOMO SAPIENS NUCLEAR PROTEIN DISEASE MUTATION NUCLEAR RECEPTOR ZINC RDEAFNESS ZINC-FINGER DNA-BINDING TRANSCRIPTION REGULATIOTRANSCRIPTION ALTERNATIVE SPLICING LIGAND BINDING DOMAINPOLYMORPHISM METAL-BINDING
Ref.: THYROID RECEPTOR LIGANDS. 6. A HIGH AFFINITY "DIREC ANTAGONIST" SELECTIVE FOR THE THYROID HORMONE RECEP J.MED.CHEM. V. 49 6635 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OEF A:1461;
 Valid;
 none;
 submit data
458.141 C18 H18 Br2 O4 CC(C)...
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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 (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - 9CR C20 H28 O2 CC1=C(C(CC....
7 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
9 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
10 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
11 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OEF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 OEF 1 1
2 64L 0.591549 0.653061
3 IH5 0.521739 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: OEF; Similar ligands found: 5
No: Ligand Similarity coefficient
1 B72 0.9679
2 T3 0.9384
3 T44 0.9155
4 4HY 0.9070
5 PFA 0.8780
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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