Receptor
PDB id Resolution Class Description Source Keywords
5NCY 1.9 Å EC: 2.7.1.153 MPI3KD IN COMPLEX WITH INH1 MUS MUSCULUS MI3KD INHIBITOR COMPLEX PI3K TRANSFERASE
Ref.: DESIGN AND SYNTHESIS OF SOLUBLE AND CELL-PERMEABLE DELTA INHIBITORS FOR LONG-ACTING INHALED ADMINISTRA J. MED. CHEM. V. 60 5057 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1101;
A:1102;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
8TK A:1104;
Valid;
none;
ic50 = 0.4 nM
402.472 C21 H18 N6 O S CC1=C...
SO4 A:1103;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NCY 1.9 Å EC: 2.7.1.153 MPI3KD IN COMPLEX WITH INH1 MUS MUSCULUS MI3KD INHIBITOR COMPLEX PI3K TRANSFERASE
Ref.: DESIGN AND SYNTHESIS OF SOLUBLE AND CELL-PERMEABLE DELTA INHIBITORS FOR LONG-ACTING INHALED ADMINISTRA J. MED. CHEM. V. 60 5057 2017
Members (13)
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 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
5 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
6 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
7 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
8 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
9 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
10 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
11 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
12 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
13 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
70% Homology Family (13)
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 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
5 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
6 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
7 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
8 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
9 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
10 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
11 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
12 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
13 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
50% Homology Family (34)
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 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
5 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
6 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
7 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
8 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
9 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
10 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
11 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
12 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
13 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
14 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
15 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
16 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
17 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
18 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
19 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
20 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
21 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
22 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
23 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
24 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
25 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
26 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
27 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
28 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
29 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
30 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
31 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
33 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
34 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8TK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8TK 1 1
2 8TN 0.71 0.892308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NCY; Ligand: 8TK; Similar sites found: 160
This union binding pocket(no: 1) in the query (biounit: 5ncy.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JLD AG1 0.00005601 0.47411 1.66667
2 2CFM AMP 0.002189 0.45907 1.78253
3 4NM5 ADP 0.0001005 0.4363 1.85676
4 4DFU QUE 0.00001467 0.58464 1.86335
5 4P5Z Q7M 0.003633 0.40888 1.93906
6 3EKK GS2 0.0002487 0.45332 1.9544
7 2QK4 ATP 0.00001637 0.40844 1.99115
8 3F7Z 34O 0.00002995 0.43423 2
9 3PP0 03Q 0.002653 0.41364 2.07101
10 3OPT AKG 0.04492 0.4015 2.14477
11 5CKW ANP 0.00006212 0.40341 2.21729
12 5N87 N66 0.001148 0.42608 2.23642
13 3ETH ATP 0.00063 0.40808 2.25352
14 4GYI ADP 0.000009786 0.56948 2.267
15 4IX4 ADP 0.0001018 0.43183 2.28571
16 2XVD AS6 0.0009036 0.42043 2.31788
17 3RE4 TO1 0.00004102 0.42646 2.32558
18 1ZP9 ATP 0.0001065 0.41366 2.32558
19 3E8N VRA 0.01823 0.41303 2.34604
20 3E8N ATP 0.01823 0.41303 2.34604
21 1YQC GLV 0.006206 0.42636 2.35294
22 5U6C 7YS 0.0005468 0.40933 2.53968
23 3VOT ADP 0.00006997 0.40343 2.58824
24 2YW2 ATP 0.001508 0.4406 2.59434
25 2PZI AXX 0.008579 0.42503 2.64317
26 3PE2 E1B 0.0003331 0.45793 2.67062
27 3FHR P4O 0.00159 0.44345 2.67857
28 2B9I ADP 0.006053 0.42081 2.83286
29 4WHZ 3NL 0.002597 0.42388 2.85714
30 5LI9 ACP 0.01396 0.4009 2.85714
31 5IQD RIO 0.001004 0.43084 2.95082
32 5IQD GNP 0.0009336 0.43084 2.95082
33 4UX9 ANP 0.0105 0.40337 3.02198
34 2ZBA ZBA 0.02249 0.40087 3.05011
35 3AKK ADP 0.0003843 0.40341 3.07692
36 2PVN P63 0.0003483 0.43561 3.125
37 5UR1 YY9 0.0002237 0.46146 3.21543
38 2JDR L20 0.009283 0.40698 3.21637
39 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.009283 0.40698 3.21637
40 5UOX 8GY 0.0003096 0.4161 3.32103
41 3TPV ADE 0.0001806 0.48594 3.40909
42 3DNT ATP 0.000371 0.4192 3.40909
43 4YZN 4K5 0.000612 0.40954 3.48432
44 4WNP 3RJ 0.0002281 0.40552 3.48432
45 4X7Q 3YR 0.0001133 0.50019 3.52564
46 3ORK AGS 0.0005531 0.41705 3.53698
47 2V7O DRN 0.00006466 0.40129 3.57143
48 3DLS ADP 0.0001459 0.40431 3.58209
49 4L3L 5FI 0.0008901 0.4234 3.61842
50 5DEY 59T 0.000454 0.45851 3.7037
51 4U98 ACP 0.0000048 0.45204 3.74449
52 5HVJ ANP 0.01319 0.42251 3.80952
53 4BTK DTQ 0.0003089 0.40629 3.85757
54 1VJY 460 0.001054 0.4235 3.9604
55 1RE8 BD2 0.00334 0.41758 4
56 2Q7D ANP 0.0001196 0.44506 4.04624
57 3X01 AMP 0.001412 0.48139 4.07125
58 3CY2 MB9 0.00001081 0.46925 4.14013
59 4QMN DB8 0.00007446 0.47236 4.19355
60 4PU5 ANP 0.001105 0.43905 4.19426
61 4N70 2HX 0.0001089 0.47973 4.26829
62 5T8O 76Z 0.00005156 0.50522 4.29799
63 3GC8 B45 0.002805 0.42189 4.32432
64 3HAV ATP 0.0008895 0.41174 4.34783
65 5C4L 4XR 0.0009019 0.42467 4.36137
66 5C4L SIS 0.001093 0.42146 4.36137
67 2X4Z X4Z 0.0005652 0.43672 4.39189
68 4KS7 X4Z 0.0004839 0.45426 4.45205
69 5IH9 6BF 0.0005005 0.44012 4.47761
70 4GJ3 0XP 0.0004642 0.43571 4.63576
71 2XMY CDK 0.002032 0.43969 4.69799
72 2WU6 DKI 0.0001864 0.4247 4.72441
73 5TA6 79D 0.0008279 0.4193 4.7486
74 3RI1 3RH 0.0001393 0.4426 4.79233
75 4Y0X ADP 0.00002641 0.42505 4.8
76 5JKG 6LF 0.005904 0.40058 4.82315
77 1Y57 MPZ 0.0009525 0.40278 4.86726
78 3TKI S25 0.00052 0.4561 4.95356
79 5UIU 8CG 0.002362 0.40726 4.95356
80 4CFU 2WC 0.00098 0.46635 4.96183
81 2HY0 306 0.007016 0.42933 4.96894
82 4WW7 AMP 0.0001049 0.43082 4.98084
83 4BG4 ADP 0.002375 0.4395 5.05618
84 3W0O HY0 0.0001999 0.4481 5.15759
85 3W0O ADP 0.0001999 0.4481 5.15759
86 5BYZ 4WE 0.0003379 0.44098 5.17241
87 5VC5 96M 0.0009769 0.41666 5.19031
88 5NKB 8ZT 0.0001541 0.41246 5.22876
89 4QTB 38Z 0.001116 0.41669 5.26316
90 2GVJ DGB 0.01195 0.40088 5.29532
91 5IH1 GDP 0.001379 0.43692 5.29801
92 5IH1 6BQ 0.001461 0.43589 5.29801
93 4AZT LY2 0.000007818 0.43281 5.6239
94 2BPM 529 0.00002873 0.4113 5.66038
95 4XH0 ADP 0.00266 0.46436 5.7072
96 4BCN T9N 0.0002897 0.49731 5.72519
97 4BCQ TJF 0.00007402 0.40329 5.72519
98 4OCJ NDG 0.0003111 0.45083 5.80475
99 4E1Z 0MX 0.001064 0.40045 5.84192
100 3NW7 LGV 0.002152 0.42528 5.86319
101 5IGI GMP 0.0008592 0.43225 5.98007
102 5IGI ZIT 0.0009241 0.43225 5.98007
103 2VZ6 FEF 0.001087 0.46912 6.07029
104 5TT6 ATP 0.0009936 0.44472 6.09137
105 5VCV 1N1 0.0003625 0.42242 6.10932
106 4EWH T77 0.002443 0.41218 6.18182
107 2YAK OSV 0.0002298 0.44579 6.31579
108 4OCV ANP 0.00003859 0.43349 6.33245
109 4IDT T28 0.0001423 0.4114 6.46067
110 4IZY 1J2 0.002305 0.43247 6.50407
111 5EW9 5VC 0.005711 0.43724 6.64207
112 5BVE 4VG 0.001853 0.43914 6.6482
113 4YZC STU 0.002841 0.41192 6.66667
114 5JGA 6KC 0.0022 0.4112 6.66667
115 4CLI 5P8 0.000162 0.46824 6.72783
116 4AZW ATP 0.00001737 0.44916 6.79405
117 3E5A VX6 0.00113 0.43175 6.81818
118 3QCQ 3Q0 0.00308 0.44259 7.05128
119 4A4X JUP 0.0007533 0.4168 7.16846
120 5HCY 60D 0.000464 0.44995 7.55287
121 2WQN ADP 0.01785 0.40933 7.74194
122 5A6N U7E 0.00001878 0.44673 7.77385
123 2XG5 EC5 0.002139 0.47045 7.79817
124 2XG5 EC2 0.002139 0.47045 7.79817
125 5TO8 7FM 0.0008192 0.43552 7.80142
126 3VRY B43 0.00503 0.40524 7.92952
127 3G5D 1N1 0.0005649 0.45644 8.04196
128 4Q5H ANP 0.00002883 0.42721 8.04598
129 4TWP AXI 0.001224 0.43414 8.11808
130 1IA9 ANP 0.001005 0.45242 8.21429
131 4XV1 904 0.0009382 0.42683 8.21918
132 5I35 ANP 0.00004356 0.42355 8.39695
133 4R78 AMP 0.00002893 0.40847 8.41424
134 4F4P 0SB 0.0008968 0.4507 8.42491
135 3EZ2 ADP 0.02202 0.41244 8.54271
136 4CQE CQE 0.0007576 0.40321 8.63309
137 3IGO ANP 0.008433 0.40452 8.84774
138 2G30 ALA ALA PHE 0.00001908 0.5061 8.91473
139 1XJD STU 0.0002777 0.40931 9.27536
140 3A6T 8OG 0.007882 0.4191 9.30233
141 4IJP 1EH 0.0004584 0.40808 9.49721
142 1OUK 084 0.002609 0.45238 9.56284
143 1TQP ATP 0.0000525 0.44869 9.57447
144 5E89 TD2 0.003292 0.43693 10.0719
145 4IAW LIZ 0.02966 0.40192 10.6383
146 4KBA 1QM 0.002184 0.46432 10.8761
147 5W4W 9WG 0.0005971 0.43152 10.8761
148 2A19 ANP 0.0003473 0.49925 11.4286
149 5EOB 5QQ 0.001185 0.44231 11.5987
150 5HX8 66P 0.0006388 0.42051 13.9073
151 3K5I ADP 0.0005232 0.40446 14.1439
152 5K2M ADP 0.001304 0.40064 15.0183
153 1YRO UDP 0.04304 0.40149 15.4472
154 3KRR DQX 0.0001715 0.48403 16.6102
155 1W2D ADP 0.0006762 0.48472 17.3585
156 2ZV2 609 0.002095 0.46004 19.4631
157 2GU8 796 0.0007238 0.452 25
158 5EYK 5U5 0.0008943 0.41738 30.5085
159 4UWH JXM 0.00000000004066 0.58558 34.609
160 4C2V YJA 0.00106 0.42198 36.3636
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