Receptor
PDB id Resolution Class Description Source Keywords
5SYZ 1.93 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN LIVER RECEPTOR HOMOLOGUE-1 (LRH-1) BOUND TO A RJW100 STEREOISOMER AND A FRAGMENT OF TIF-2 HOMO SAPIENS NUCLEAR RECEPTOR AGONIST COACTIVATOR NUCLEAR PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE NUCLEAR RECEPTOR, LIVER R HOMOLOG 1, BOUND TO SYNTHETIC AGONISTS. J. BIOL. CHEM. V. 291 25281 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
71W A:601;
 Valid;
 none;
 submit data
386.569 C28 H34 O CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6VIF 2.26 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN LRH-1 LIGAND-BINDING DOMAIN BOUND TO AGONIST CPD 15 AN OF COREGULATOR TIF-2 HOMO SAPIENS LIGAND-BINDING DOMAIN NUCLEAR RECEPTOR SMALL MOLECULE AGONUCLEAR PROTEIN LIVER RECEPTOR HOMOLOG-1
Ref.: DEVELOPMENT OF A NEW CLASS OF LIVER RECEPTOR HOMOLO (LRH-1) AGONISTS BY PHOTOREDOX CONJUGATE ADDITION. BIOORG.MED.CHEM.LETT. V. 30 27293 2020
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
11 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
12 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6OR1 - N27 C30 H37 N O CCCCCCC1=C....
2 5SYZ - 71W C28 H34 O CCCCCCC1=C....
3 4PLE - EPH C39 H68 N O8 P CCCC=CCC=C....
4 5L11 - RJW C28 H34 O CCCCCCC1=C....
5 6OQX - N1V C28 H35 N O3 S CCCCCCC1=C....
6 1YOK - P6L C40 H75 O10 P CCCCCCCCCC....
7 6VC2 Ki = 1.2 uM QU7 C28 H34 O CCCCCCC1=C....
8 3PLZ - 470 C28 H35 N CCC/C=C(CC....
9 6VIF Ki = 38 nM QY4 C28 H39 N3 O2 S CCCCCCC1=C....
10 6OQY - N2J C28 H36 N2 O2 S CCCCCCC1=C....
11 1ZDU - P3A C41 H78 O15 P2 CCCCCCCCCC....
12 1ZDT - PEF C37 H74 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 71W; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 QU7 1 1
2 RJW 1 1
3 71W 1 1
4 N27 0.647059 0.68
Similar Ligands (3D)
Ligand no: 1; Ligand: 71W; Similar ligands found: 2
No: Ligand Similarity coefficient
1 N1V 0.8830
2 N2J 0.8710
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VIF; Ligand: QY4; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 6vif.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3UUD EST 41.6327
2 4TV1 36M 41.6327
3 4MGD 27N 41.6327
4 5DXE EST 41.6327
5 5DX3 EST 41.6327
6 5DXG EST 41.6327
7 3UUD EST 41.6327
8 3UUD EST 41.6327
9 4MGD 27N 41.6327
10 5DXE EST 41.6327
11 5DX3 EST 41.6327
12 5DXG EST 41.6327
13 4TV1 36M 41.6327
14 4MGA 27L 41.6327
15 4MGA 27L 41.6327
16 3UU7 2OH 41.6327
17 3UU7 2OH 41.6327
18 3OLL EST 48.3333
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