Receptor
PDB id Resolution Class Description Source Keywords
5lga 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VH A:501;
 Valid;
 none;
 ic50 = 0.23 nM
602.648 C32 H40 F6 O4 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LGA 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
2 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
3 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
4 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
5 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
6 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6VH; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 6VH 1 1
2 BIV 0.653061 0.833333
3 VDX 0.567308 0.833333
4 7ZU 0.553398 0.829787
5 G72 0.545455 0.9375
6 KH1 0.545455 0.75
7 H97 0.545455 0.9375
8 JC1 0.542056 0.75
9 91W 0.53271 0.764706
10 FMV 0.53211 0.735849
11 8J3 0.530973 0.833333
12 8J0 0.530973 0.833333
13 MC9 0.52381 0.791667
14 EB1 0.522523 0.8125
15 TEJ 0.504505 0.75
16 ICJ 0.5 0.816327
17 M7E 0.483051 0.634921
18 0CO 0.473214 0.754717
19 COV 0.473214 0.754717
20 TX5 0.471698 0.829787
21 ZNE 0.471074 0.65
Similar Ligands (3D)
Ligand no: 1; Ligand: 6VH; 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 : 5LGA; Ligand: 6VH; 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: 5lga.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LGA; Ligand: 6VH; 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: 5lga.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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