Receptor
PDB id Resolution Class Description Source Keywords
5X5O 1.87 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF ZAK IN COMPLEX WITH COMPOUND D2829 HOMO SAPIENS ZAK KINASE INHIBITOR TRANSFERASE
Ref.: STRUCTURE BASED DESIGN OF N-(3-((1H-PYRAZOLO[3,4-B]PYRIDIN-5-YL)ETHYNYL) BENZENESULFONAMIDES AS SELECTIVE LEUCINE-ZIPPER AND STERILE-ALPHA MOTIF KINASE (ZAK) INHIBITORS. J. MED. CHEM. V. 60 5927 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7Z0 A:401;
 Valid;
 none;
 ic50 = 5 nM
519.319 C21 H13 Br F2 N4 O3 S COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JUT 2.1 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF ZAK IN COMPLEX WITH COMPOUND 6K HOMO SAPIENS ZAK INHIBITOR STRUCTURAL PROTEIN
Ref.: DESIGN, SYNTHESIS, AND STRUCTURE-ACTIVITY RELATIONS 1,2,3-TRIAZOLE BENZENESULFONAMIDES AS NEW SELECTIVE LEUCINE-ZIPPER AND STERILE-ALPHA MOTIF KINASE (ZAK) INHIBITORS. J.MED.CHEM. V. 63 2114 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5X5O ic50 = 5 nM 7Z0 C21 H13 Br F2 N4 O3 S COc1c2cc(c....
2 5HES Kd = 29 nM 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
3 6JUU ic50 = 4 nM C9R C25 H17 F2 N7 O3 S COc1c2cc(c....
4 6JUT ic50 = 2.1 nM C9O C21 H14 Br F2 N7 O3 S COc1c2cc(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5X5O ic50 = 5 nM 7Z0 C21 H13 Br F2 N4 O3 S COc1c2cc(c....
2 5HES Kd = 29 nM 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
3 6JUU ic50 = 4 nM C9R C25 H17 F2 N7 O3 S COc1c2cc(c....
4 6JUT ic50 = 2.1 nM C9O C21 H14 Br F2 N7 O3 S COc1c2cc(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5X5O ic50 = 5 nM 7Z0 C21 H13 Br F2 N4 O3 S COc1c2cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7Z0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7Z0 1 1
2 C9O 0.548673 0.9125
3 KA7 0.425926 0.848101
Similar Ligands (3D)
Ligand no: 1; Ligand: 7Z0; 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 : 6JUT; Ligand: C9O; 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: 6jut.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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