Receptor
PDB id Resolution Class Description Source Keywords
5AE9 2.44 Å EC: 2.7.1.153 CRYSTAL STRUCTURE OF MOUSE PI3 KINASE DELTA IN COMPLEX WITH GSK2292767 MUS MUSCULUS TRANSFERASE
Ref.: OPTIMIZATION OF NOVEL INDAZOLES AS HIGHLY POTENT AN SELECTIVE INHIBITORS OF PHOSPHOINOSITIDE 3-KINASE G THE TREATMENT OF RESPIRATORY DISEASE. J.MED.CHEM. V. 58 7381 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OKO A:4000;
Valid;
none;
Ki = 0.0794 nM
512.581 C24 H28 N6 O5 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AE9 2.44 Å EC: 2.7.1.153 CRYSTAL STRUCTURE OF MOUSE PI3 KINASE DELTA IN COMPLEX WITH GSK2292767 MUS MUSCULUS TRANSFERASE
Ref.: OPTIMIZATION OF NOVEL INDAZOLES AS HIGHLY POTENT AN SELECTIVE INHIBITORS OF PHOSPHOINOSITIDE 3-KINASE G THE TREATMENT OF RESPIRATORY DISEASE. J.MED.CHEM. V. 58 7381 2015
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
4 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
5 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
6 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
7 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
8 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
9 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
10 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
11 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
12 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
13 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
14 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
15 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
16 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
17 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
4 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
5 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
6 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
7 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
8 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
9 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
10 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
11 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
12 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
13 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
14 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
15 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
16 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
17 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
18 6EZ6 - C5Z C26 H30 N6 O4 CC(C)N1CCN....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
4 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
5 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
6 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
7 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
8 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
9 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
10 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
11 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
12 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
13 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
14 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
15 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
16 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
17 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
18 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
19 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
20 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
21 6AUD - BWY C25 H34 N6 O2 S CC(C)n1c(n....
22 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
23 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
24 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
25 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
26 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
27 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
28 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
29 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
30 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
31 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
32 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
33 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
34 6C1S Ki = 0.004 uM EFV C19 H16 N6 O3 COc1cc(cnc....
35 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
36 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
37 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
38 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
39 6EZ6 - C5Z C26 H30 N6 O4 CC(C)N1CCN....
40 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
41 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OKO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OKO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AE9; Ligand: OKO; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ae9.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4UWH JXM 34.609
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