Receptor
PDB id Resolution Class Description Source Keywords
4IZY 2.3 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF JNK1 IN COMPLEX WITH JIP1 PEPTIDE AND 4 METHANESULFONYL-PIPERIDIN-1-YL)-INDOL-1-YL]-PYRIMIDIN-2-YLAC YCLOHEXAN HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF INDOLE/INDAZOLE-AMINOPYRIMIDINES AS INHIBITORS OF C-JUN N-TERMINAL KINASE (JNK): OPTIMI FOR JNK POTENCY AND PHYSICOCHEMICAL PROPERTIES. BIOORG.MED.CHEM.LETT. V. 23 3565 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1J2 A:401;
Valid;
none;
ic50 = 6 nM
469.6 C24 H31 N5 O3 S CS(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IZY 2.3 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF JNK1 IN COMPLEX WITH JIP1 PEPTIDE AND 4 METHANESULFONYL-PIPERIDIN-1-YL)-INDOL-1-YL]-PYRIMIDIN-2-YLAC YCLOHEXAN HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF INDOLE/INDAZOLE-AMINOPYRIMIDINES AS INHIBITORS OF C-JUN N-TERMINAL KINASE (JNK): OPTIMI FOR JNK POTENCY AND PHYSICOCHEMICAL PROPERTIES. BIOORG.MED.CHEM.LETT. V. 23 3565 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1J2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1J2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IZY; Ligand: 1J2; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4izy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 43.6314
2 3PE2 E1B 44.2136
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