Receptor
PDB id Resolution Class Description Source Keywords
5XPL 2.05 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF VDR-LBD COMPLEXED WITH 22S-BUTYL-25- HYDROXYPHENYL-2-METHYLIDENE-19,26,27-TRINOR-25-OXO-1-HYDROXD 3 RATTUS NORVEGICUS TRANSCRIPTION VITAMIN D3 VDR VDRE RXR CO-FACTORS SRC2-ANTAGONIST
Ref.: VITAMIN D ANALOGUES WITH A P-HYDROXYPHENYL GROUP AT POSITION: CRYSTAL STRUCTURE OF VITAMIN D RECEPTOR LIGAND-BINDING DOMAIN COMPLEXED WITH THE LIGAND EXP MECHANISM UNDERLYING FULL ANTAGONISTIC ACTION J. MED. CHEM. V. 60 8394 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8C9 A:501;
 Valid;
 none;
 ic50 = 20 nM
534.769 C35 H50 O4 CCCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XPL 2.05 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF VDR-LBD COMPLEXED WITH 22S-BUTYL-25- HYDROXYPHENYL-2-METHYLIDENE-19,26,27-TRINOR-25-OXO-1-HYDROXD 3 RATTUS NORVEGICUS TRANSCRIPTION VITAMIN D3 VDR VDRE RXR CO-FACTORS SRC2-ANTAGONIST
Ref.: VITAMIN D ANALOGUES WITH A P-HYDROXYPHENYL GROUP AT POSITION: CRYSTAL STRUCTURE OF VITAMIN D RECEPTOR LIGAND-BINDING DOMAIN COMPLEXED WITH THE LIGAND EXP MECHANISM UNDERLYING FULL ANTAGONISTIC ACTION J. MED. CHEM. V. 60 8394 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5XPL ic50 = 20 nM 8C9 C35 H50 O4 CCCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5XPL ic50 = 20 nM 8C9 C35 H50 O4 CCCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5XPL ic50 = 20 nM 8C9 C35 H50 O4 CCCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8C9; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 8C9 1 1
2 YA1 0.714286 0.911111
3 8BL 0.699029 0.977273
4 8C0 0.694444 0.934783
5 YSL 0.68 0.87234
6 YS5 0.644231 0.931818
7 YA2 0.644231 0.931818
8 VD1 0.55102 0.886364
9 JC1 0.522523 0.87234
10 YS2 0.519231 0.851064
11 8BO 0.517241 0.913043
12 9RO 0.517241 0.913043
13 YS3 0.5 0.866667
14 VDZ 0.5 0.888889
15 YSV 0.5 0.888889
16 YSD 0.5 0.909091
17 9KX 0.490909 0.886364
18 AKX 0.487395 0.911111
19 9N9 0.477876 0.866667
20 ICJ 0.458333 0.911111
21 NYA 0.45614 0.844444
22 TT2 0.438017 0.866667
23 MI4 0.430894 0.866667
24 TKA 0.429752 0.847826
25 TK3 0.416 0.847826
Similar Ligands (3D)
Ligand no: 1; Ligand: 8C9; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XPL; Ligand: 8C9; 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: 5xpl.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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