Receptor
PDB id Resolution Class Description Source Keywords
2PIN 2.3 Å NON-ENZYME: SIGNAL_HORMONE THYROID RECEPTOR BETA IN COMPLEX WITH INHIBITOR HOMO SAPIENS THYROID RECEPTOR BETA NUCLEAR RECEPTORS INHIBITORS PROTEIINTERACTIONS COREGULATOR BINDING AF-2 POCKET AROMATIC-BEKETONES STRUCTURE-BASED DRUG DESIGN SURFACE INTERACTING DHORMONE RECEPTOR
Ref.: STRUCTURAL INSIGHT INTO THE MODE OF ACTION OF A DIR INHIBITOR OF COREGULATOR BINDING TO THE THYROID HOR RECEPTOR. MOL.ENDOCRINOL. V. 21 2919 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HY A:500;
B:500;
 Valid;
Valid;
 none;
none;
 submit data
621.932 C14 H9 I3 O4 c1cc(...
LEG A:501;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
216.319 C15 H20 O CCCCC...
SO4 B:501;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 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 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
6 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
7 2PIN - LEG C15 H20 O CCCCCCc1cc....
8 2LBD - REA C20 H28 O2 CC1=C(C(CC....
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
Ligand no: 2; Ligand: LEG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LEG 1 1
2 3GZ 0.425532 0.684211
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
Ligand no: 2; Ligand: LEG; Similar ligands found: 24
No: Ligand Similarity coefficient
1 3O5 0.9249
2 5RD 0.9216
3 AD6 0.9152
4 856 0.9132
5 M25 0.9120
6 M29 0.9048
7 B15 0.9028
8 J1K 0.9021
9 L4K 0.9007
10 DVK 0.8968
11 RPN 0.8903
12 0H9 0.8850
13 3UF 0.8802
14 EP1 0.8798
15 LWA 0.8797
16 109 0.8777
17 TEF 0.8719
18 M28 0.8686
19 EZ1 0.8653
20 K3T 0.8626
21 VD9 0.8611
22 4AF 0.8565
23 5UN 0.8529
24 4UM 0.8507
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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