Receptor
PDB id Resolution Class Description Source Keywords
5E7V 2.4 Å NON-ENZYME: SIGNAL_HORMONE POTENT VITAMIN D RECEPTOR AGONIST DANIO RERIO TRANSCRIPTION VITAMIN D NUCLEAR RECEPTOR VDR LIGAND BINDI
Ref.: CARBORANE-BASED DESIGN OF A POTENT VITAMIN D RECEPT AGONIST. CHEM SCI V. 7 1033 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M7E A:501;
Valid;
none;
ic50 = 2.9 nM
489.681 C26 H37 B10 O2 B1234...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E7V 2.4 Å NON-ENZYME: SIGNAL_HORMONE POTENT VITAMIN D RECEPTOR AGONIST DANIO RERIO TRANSCRIPTION VITAMIN D NUCLEAR RECEPTOR VDR LIGAND BINDI
Ref.: CARBORANE-BASED DESIGN OF A POTENT VITAMIN D RECEPT AGONIST. CHEM SCI V. 7 1033 2016
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M 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....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M 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 174 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 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M 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
Ligand no: 1; Ligand: M7E; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 M7E 1 1
2 VDX 0.693878 0.672414
3 ZNE 0.60177 0.61194
4 TX5 0.580952 0.644068
5 TEJ 0.574074 0.666667
6 JC1 0.555556 0.639344
7 BIV 0.542056 0.672414
8 8J3 0.530435 0.672414
9 8J0 0.530435 0.672414
10 ICJ 0.526316 0.661017
11 7ZU 0.523364 0.637931
12 MC9 0.523364 0.666667
13 EB1 0.522124 0.655172
14 91W 0.504505 0.65
15 KH1 0.504348 0.639344
16 MVD 0.5 0.672414
17 FMV 0.491228 0.655738
18 VDY 0.490741 0.649123
19 6VH 0.483051 0.634921
20 YS2 0.481132 0.65
21 C33 0.478632 0.661017
22 VDZ 0.477064 0.672414
23 YSV 0.477064 0.672414
24 O1C 0.474576 0.639344
25 C3O 0.458333 0.619048
26 OCC 0.45082 0.609375
27 VD2 0.45045 0.655172
28 YS3 0.436364 0.655172
29 0CO 0.435897 0.645161
30 COV 0.435897 0.645161
31 9RO 0.434426 0.639344
32 8BO 0.434426 0.639344
33 YSD 0.424779 0.655172
34 VD1 0.424528 0.666667
35 AKX 0.419355 0.661017
36 8BL 0.414634 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E7V; Ligand: M7E; 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: 5e7v.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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