Receptor
PDB id Resolution Class Description Source Keywords
1E7V 2.4 Å EC: 2.7.1.153 STRUCTURE DETERMINANTS OF PHOSPHOINOSITIDE 3-KINASE INHIBITI WORTMANNIN, LY294002, QUERCETIN, MYRICETIN AND STAUROSPORIN SUS SCROFA TRANSFERASE SECONDARY MESSENGER GENERATION PI3K PI 3K LY2
Ref.: STRUCTURAL DETERMINANTS OF PHOSPHOINOSITIDE 3-KINAS INHIBITION BY WORTMANNIN, LY294002, QUERCETIN, MYRI AND STAUROSPORINE. MOL.CELL V. 6 909 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LY2 A:3095;
 Valid;
 none;
 submit data
307.343 C19 H17 N O3 c1ccc...
View in 3D viewer
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: LY2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LY2 1 1
2 8DQ 0.714286 0.830508
3 2R4 0.518519 0.913793
Similar Ligands (3D)
Ligand no: 1; Ligand: LY2; Similar ligands found: 51
No: Ligand Similarity coefficient
1 UEN 0.9407
2 EPK 0.9195
3 S0K 0.9166
4 22K 0.9060
5 PDB 0.9044
6 7EY 0.9036
7 BYE 0.9035
8 CPB 0.8988
9 O54 0.8972
10 1OA 0.8960
11 DUK 0.8958
12 EOG 0.8943
13 66P 0.8939
14 S1Z 0.8920
15 F9Z 0.8902
16 A28 0.8884
17 2HW 0.8882
18 1D1 0.8880
19 GDK 0.8867
20 JUJ 0.8866
21 A0J 0.8855
22 2AN 0.8808
23 5BN 0.8800
24 P19 0.8790
25 0JP 0.8788
26 BPG 0.8781
27 6CD 0.8774
28 5M8 0.8768
29 MHR 0.8768
30 JUM 0.8763
31 6QY 0.8734
32 371 0.8734
33 VAR 0.8733
34 9GH 0.8726
35 3FE 0.8721
36 DCS 0.8720
37 4GD 0.8711
38 9FC 0.8686
39 362 0.8651
40 14I 0.8639
41 MZC 0.8633
42 1YE 0.8621
43 3JA 0.8620
44 7AA 0.8620
45 15V 0.8611
46 2T4 0.8610
47 A07 0.8579
48 GYQ 0.8564
49 IYZ 0.8553
50 1M7 0.8552
51 P5C 0.8542
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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