Receptor
PDB id Resolution Class Description Source Keywords
4HYS 2.42 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF JNK1 IN COMPLEX WITH JIP1 PEPTIDE AND 4 INDAZOL-1-YL-PYRIMIDIN-2-YLAMINO)-CYCLOHEXAN HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF AMINO-PYRIMIDINE INHIBITORS OF C-JUN N-TERMINAL KINASE (JNK): KINASE PROFILING GUIDED OPTIMIZATION OF A 1,2,3-BENZOTRIAZOLE LEAD. BIOORG.MED.CHEM.LETT. V. 23 1486 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1BJ A:401;
 Valid;
 none;
 ic50 = 0.055 uM
309.366 C17 H19 N5 O c1ccc...
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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 18 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)....
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: 1BJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1BJ 1 1
2 1BK 0.489796 0.675325
Similar Ligands (3D)
Ligand no: 1; Ligand: 1BJ; Similar ligands found: 43
No: Ligand Similarity coefficient
1 76P 0.9087
2 F45 0.8979
3 YJX 0.8971
4 CK7 0.8946
5 6QJ 0.8941
6 AMP 0.8932
7 HDT 0.8917
8 LCI 0.8916
9 26K 0.8911
10 6EP 0.8876
11 50R 0.8862
12 CK6 0.8857
13 RC0 0.8855
14 3RA 0.8822
15 GKW 0.8818
16 0BX 0.8814
17 460 0.8791
18 KC5 0.8759
19 5GP 0.8754
20 APT 0.8724
21 NMN 0.8724
22 RDL 0.8722
23 6RE 0.8707
24 IMP 0.8706
25 499 0.8698
26 3WH 0.8693
27 J7C 0.8687
28 5Q6 0.8676
29 UI2 0.8675
30 45A 0.8669
31 DTQ 0.8653
32 EXV 0.8650
33 J07 0.8638
34 I46 0.8637
35 6QU 0.8635
36 IYZ 0.8635
37 WUL 0.8627
38 T3S 0.8598
39 XZ1 0.8568
40 XMP 0.8564
41 CAU 0.8553
42 CQU 0.8551
43 G 0.8511
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: 7
This union binding pocket(no: 1) in the query (biounit: 4izy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4WNP 3RJ 35.5401
2 2JLD AG1 43.6314
3 2JLD AG1 43.6314
4 2JLD AG1 43.6314
5 2JLD AG1 43.6314
6 5H8E 5Y3 44.7447
7 6Y9R OH8 45.4286
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