Receptor
PDB id Resolution Class Description Source Keywords
1E8Z 2.4 Å EC: 2.7.1.153 STRUCTURE DETERMINANTS OF PHOSPHOINOSITIDE 3-KINASE INHIBITION BY WORTMANNIN, LY294002, QUERCETIN, MYRICETIN A ND STAUROSPORINE HOMO SAPIENS TRANSFERASE PHOSPHOINOSITIDE 3-KINASE GAMMA SECONDARY MESSENGER GENERATION PI3K PI 3K STAUROSPORINE
Ref.: STRUCTURAL DETERMINATIONS OF PHOSPHOINOSITIDE 3-KINASE INHIBITION BY WORTMANNIN, LY294002, QUERCETIN, MYRICETIN AND STAUROSPORINE MOL.CELL V. 6 909 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STU A:3001;
Valid;
none;
submit data
466.531 C28 H26 N4 O3 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6C1S 2.31 Å EC: 2.7.1.153 PHOSPHOINOSITIDE 3-KINASE GAMMA BOUND TO AN PYRROLOPYRIDINON INHIBITOR HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF A NOVEL SERIES OF ORALLY BIOAVAILABLE, CNS-PENETRANT, ISOFORM SELECTIVE PHOSPHOINOSITIDE 3-KINASE GAMMA (PI3K GAMMA ) INHIB WITH POTENTIAL FOR THE TREATMENT OF MULTIPLE SCLERO J. MED. CHEM. V. 61 5245 2018
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
2 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
3 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
4 6AUD - BWY C25 H34 N6 O2 S CC(C)n1c(n....
5 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
6 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
7 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
8 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
9 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
10 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
11 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
12 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
13 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
14 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
15 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
16 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
17 6C1S Ki = 0.004 uM EFV C19 H16 N6 O3 COc1cc(cnc....
18 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
19 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
20 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
2 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
3 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
4 6AUD - BWY C25 H34 N6 O2 S CC(C)n1c(n....
5 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
6 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
7 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
8 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
9 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
10 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
11 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
12 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
13 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
14 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
15 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
16 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
17 6C1S Ki = 0.004 uM EFV C19 H16 N6 O3 COc1cc(cnc....
18 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
19 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
20 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
50% Homology Family (47)
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 6TNR ic50 = 0.00000001 M NQ2 C25 H35 N3 O6 S CC(C)(C1CC....
4 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
5 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
6 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
7 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
8 6ZAC - QDE C18 H24 N4 O4 S CN(C)Cc1cc....
9 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
10 6TNS ic50 = 0.00000001 M NQ5 C25 H33 N3 O8 S COCCS(=O)(....
11 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
12 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
13 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
14 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
15 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
16 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
17 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
18 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
19 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
20 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
21 6ZAD - QDW C18 H22 N4 O4 S CN1CCS(=O)....
22 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
23 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
24 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
25 6AUD - BWY C25 H34 N6 O2 S CC(C)n1c(n....
26 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
27 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
28 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
29 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
30 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
31 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
32 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
33 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
34 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
35 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
36 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
37 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
38 6C1S Ki = 0.004 uM EFV C19 H16 N6 O3 COc1cc(cnc....
39 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
40 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
41 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
42 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
43 6EZ6 - C5Z C26 H30 N6 O4 CC(C)N1CCN....
44 6PYS - P5J C27 H22 N6 O Cc1ncc(cn1....
45 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
46 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
47 6GVF Ki = 28 nM FE5 C15 H15 N7 O CC(C)n1c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 STU 1 1
2 UCN 0.666667 0.892308
3 KSA 0.535714 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: STU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UCM 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C1S; Ligand: EFV; 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: 6c1s.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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