Receptor
PDB id Resolution Class Description Source Keywords
3ptg 2.43 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBS THIOPHENE BASED JNK INHIBITOR HOMO SAPIENS JNK INHIBITOR THIOPHENE NEURODEGENERATION TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A NOVEL, ORALLY ACTIVE, BRA PENETRANT, TRI-SUBSTITUTED THIOPHENE BASED JNK INHI BIOORG.MED.CHEM.LETT. V. 21 1838 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
932 A:1;
 Valid;
 none;
 ic50 = 25 nM
367.425 C18 H17 N5 O2 S Cc1cs...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PTG 2.43 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBS THIOPHENE BASED JNK INHIBITOR HOMO SAPIENS JNK INHIBITOR THIOPHENE NEURODEGENERATION TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A NOVEL, ORALLY ACTIVE, BRA PENETRANT, TRI-SUBSTITUTED THIOPHENE BASED JNK INHI BIOORG.MED.CHEM.LETT. V. 21 1838 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4IZY ic50 = 3 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 = 3 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 (2D)
Ligand no: 1; Ligand: 932; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 932 1 1
2 34I 0.714286 0.955224
Similar Ligands (3D)
Ligand no: 1; Ligand: 932; 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 : 3PTG; Ligand: 932; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 3ptg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3TKI S25 28.7926
2 4N70 2HX 29.5732
3 5UR1 YY9 29.9035
4 1XJD STU 33.0435
5 5IZF 6J9 AZ1 DAR ACA DAR NH2 33.3333
6 2Z7R STU 34.891
7 4NW6 2NS 36.8421
8 3RWP ABQ 42.7653
9 3RWP ABQ 42.7653
10 2JLD AG1 44.0771
11 6Y9R OH8 44.5714
12 6K0J CQO 47.4006
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