Receptor
PDB id Resolution Class Description Source Keywords
2V4L 2.5 Å EC: 2.7.1.153 COMPLEX OF HUMAN PHOSPHOINOSITIDE 3-KINASE CATALYTIC SUBUNIT GAMMA (P110 GAMMA) WITH PIK-284 HOMO SAPIENS TRANSFERASE LIPID KINASE PHOSPHOINOSITIDE PYRAZOLOPYRIMIDKINASE PIK-284 3-KINASE INHIBITOR SIGNALING
Ref.: TARGETED POLYPHARMACOLOGY: DISCOVERY OF DUAL INHIBI TYROSINE AND PHOSPHOINOSITIDE KINASES. NAT.CHEM.BIOL. V. 4 691 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABJ A:2093;
 Valid;
 none;
 ic50 = 1.5 uM
269.302 C14 H15 N5 O CC(C)...
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: ABJ; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ABJ 1 1
2 AB3 0.621212 0.959184
3 KS5 0.554054 0.851064
4 FE5 0.547945 0.811321
5 BK4 0.513158 0.918367
6 BK5 0.493671 0.865385
7 VSH 0.453488 0.741935
8 I76 0.445652 0.818182
9 PD5 0.428571 0.736842
10 2H1 0.404255 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: ABJ; Similar ligands found: 96
No: Ligand Similarity coefficient
1 PP2 0.9455
2 PP1 0.9412
3 P9I 0.9373
4 QZ8 0.9299
5 6PB 0.9241
6 XZ8 0.9212
7 BQ5 0.9111
8 A3K 0.9109
9 8HH 0.9082
10 96R 0.9073
11 7NU 0.9067
12 HO4 0.9065
13 25O 0.9048
14 KB8 0.9047
15 3WJ 0.9038
16 A3Q 0.9016
17 ZO0 0.9014
18 6J3 0.9011
19 56N 0.9006
20 5E4 0.9000
21 3RQ 0.8992
22 JMS 0.8991
23 BK2 0.8990
24 OX2 0.8988
25 ELH 0.8987
26 2LX 0.8983
27 SGV 0.8955
28 DIF 0.8954
29 AJD 0.8928
30 4GP 0.8925
31 TLF 0.8920
32 3RR 0.8916
33 CJZ 0.8901
34 L3L 0.8884
35 MG7 0.8881
36 5I5 0.8877
37 43U 0.8870
38 ID8 0.8862
39 53X 0.8849
40 5P3 0.8844
41 B4O 0.8830
42 AZC 0.8827
43 AKD 0.8821
44 JOH 0.8818
45 ZYW 0.8802
46 5M8 0.8794
47 6BD 0.8791
48 5V7 0.8786
49 9GP 0.8784
50 AYS 0.8774
51 K3Y 0.8770
52 9F8 0.8762
53 2GD 0.8758
54 Z16 0.8753
55 NPZ 0.8741
56 6KP 0.8741
57 RUG 0.8739
58 YJD 0.8738
59 2NJ 0.8735
60 CFK 0.8731
61 LM7 0.8722
62 TR4 0.8722
63 M4B 0.8717
64 VGG 0.8705
65 Q2R 0.8697
66 NYJ 0.8693
67 EVO 0.8690
68 CR1 0.8687
69 2AN 0.8686
70 KFN 0.8684
71 MUR 0.8679
72 XFE 0.8669
73 3AK 0.8660
74 6J9 0.8660
75 A1Y 0.8650
76 PBQ 0.8638
77 7ZL 0.8635
78 7L9 0.8628
79 FHI 0.8620
80 H70 0.8610
81 7L4 0.8609
82 LUR 0.8606
83 2GE 0.8602
84 3WK 0.8599
85 32V 0.8597
86 HKK 0.8595
87 43S 0.8594
88 BNY 0.8593
89 B2T 0.8591
90 FUC GAL 0.8587
91 VAO 0.8557
92 AVX 0.8554
93 38B 0.8553
94 OSB 0.8550
95 78P 0.8548
96 ZJB 0.8535
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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