Receptor
PDB id Resolution Class Description Source Keywords
6QPL 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPINDLIN1 IN COMPLEX WITH THE INHIBITOR HOMO SAPIENS EPIGENETICS TUDOR DOMAIN METHYL-LYSINE METHYL-ARGININE C
Ref.: DISCOVERY OF A POTENT AND SELECTIVE FRAGMENT-LIKE I OF METHYLLYSINE READER PROTEIN SPINDLIN 1 (SPIN1). J.MED.CHEM. V. 62 8996 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:304;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
GOL B:308;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
MPD B:301;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
PO4 B:307;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
JC5 B:305;
 Valid;
 none;
 ic50 = 77 nM
341.447 C20 H27 N3 O2 COc1c...
GLY B:306;
 Invalid;
 none;
 submit data
75.067 C2 H5 N O2 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QPL 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPINDLIN1 IN COMPLEX WITH THE INHIBITOR HOMO SAPIENS EPIGENETICS TUDOR DOMAIN METHYL-LYSINE METHYL-ARGININE C
Ref.: DISCOVERY OF A POTENT AND SELECTIVE FRAGMENT-LIKE I OF METHYLLYSINE READER PROTEIN SPINDLIN 1 (SPIN1). J.MED.CHEM. V. 62 8996 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
6 4H75 - ALA ARG THR M3L GLN THR ALA ARG n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
6 4H75 - ALA ARG THR M3L GLN THR ALA ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JC5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JC5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JC5; 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 : 6QPL; Ligand: JC5; 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: 6qpl.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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