Receptor
PDB id Resolution Class Description Source Keywords
4UWH 1.93 Å EC: 2.7.1.137 DISCOVERY OF (2S)-8-((3R)-3-METHYLMORPHOLIN-4-YL)-1-(3- METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2H- P YRIMIDO(1,2-A)PYRIMIDIN-6-ONE: A NOVEL POTENT AND SE LECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF SOLID TUM ORS HOMO SAPIENS TRANSFERASE LIPID KINASE AUTOPHAGY INHIBITOR
Ref.: DISCOVERY OF (2S)-8-[(3R)-3-METHYLMORPHOLIN-4-YL]-1 METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO PYRIMIDO[1,2-A]PYRIMIDIN-6-ONE: A NOVEL POTENT AND SELECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF S TUMORS. J.MED.CHEM. V. 5
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1874;
A:1875;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
JXM A:1876;
Valid;
none;
ic50 = 3 nM
424.417 C20 H23 F3 N4 O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UWH 1.93 Å EC: 2.7.1.137 DISCOVERY OF (2S)-8-((3R)-3-METHYLMORPHOLIN-4-YL)-1-(3- METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2H- P YRIMIDO(1,2-A)PYRIMIDIN-6-ONE: A NOVEL POTENT AND SE LECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF SOLID TUM ORS HOMO SAPIENS TRANSFERASE LIPID KINASE AUTOPHAGY INHIBITOR
Ref.: DISCOVERY OF (2S)-8-[(3R)-3-METHYLMORPHOLIN-4-YL]-1 METHYL-2-OXO-BUTYL)-2-(TRIFLUOROMETHYL)-3,4-DIHYDRO PYRIMIDO[1,2-A]PYRIMIDIN-6-ONE: A NOVEL POTENT AND SELECTIVE INHIBITOR OF VPS34 FOR THE TREATMENT OF S TUMORS. J.MED.CHEM. V. 5
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UWH ic50 = 3 nM JXM C20 H23 F3 N4 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JXM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JXM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UWH; Ligand: JXM; Similar sites found: 310
This union binding pocket(no: 1) in the query (biounit: 4uwh.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CC6 L5Y 0.002007 0.44413 1.25786
2 3VPC ADP 0.002125 0.43878 1.41844
3 1Y57 MPZ 0.003857 0.42851 1.54867
4 4EUU BX7 0.008218 0.41781 1.5674
5 1UWK NAD 0.03404 0.40756 1.6158
6 1UWK URO 0.03404 0.40756 1.6158
7 3UDZ ADP 0.002759 0.42965 1.62272
8 4L3L 5FI 0.001017 0.46558 1.64474
9 3SXF BK5 0.007855 0.42792 1.65289
10 5LXC 7AA 0.000259 0.46937 1.71569
11 5X8I SQZ 0.001422 0.42297 1.7341
12 4AXD ANP 0.01445 0.41819 1.75439
13 5C03 AGS 0.004798 0.40008 1.75439
14 5AWM ANP 0.003624 0.42674 1.77665
15 2V7O DRN 0.0001112 0.4654 1.78571
16 5HCY 60D 0.007771 0.43656 1.81269
17 4E93 GUI 0.001782 0.4567 1.85676
18 4WOV 3SM 0.007745 0.4111 1.89274
19 2VZ6 FEF 0.005155 0.40455 1.91693
20 3HZT J60 0.004599 0.40441 1.92719
21 2R7K AMZ 0.01148 0.41368 1.93906
22 5MJA 7O3 0.009936 0.40212 1.96721
23 4PZ6 GMP 0.0003029 0.41748 1.98511
24 1KJ8 GAR 0.0005284 0.48898 1.99667
25 1KJ8 ATP 0.0004977 0.48898 1.99667
26 4WNK 453 0.006818 0.42589 2.00669
27 5FAL SKT 0.03376 0.41548 2.00893
28 5FAL COA 0.03376 0.41548 2.00893
29 5JZJ AN2 0.004664 0.41505 2.0202
30 4XV1 904 0.007795 0.42689 2.05479
31 2H8H H8H 0.004058 0.41992 2.05607
32 3DLS ADP 0.0001131 0.48556 2.08955
33 4OCV ANP 0.00001851 0.52941 2.11082
34 4CQE CQE 0.001429 0.44677 2.15827
35 2PYW ADP 0.0001261 0.49351 2.16306
36 4IZY 1J2 0.003663 0.42593 2.16802
37 3PTG 932 0.004901 0.40164 2.20386
38 4PU5 ANP 0.0009517 0.4569 2.20751
39 1GSA ADP 0.002171 0.44017 2.21519
40 3ORK AGS 0.0009024 0.4616 2.2508
41 1W2D 4IP 0.0008436 0.46793 2.26415
42 1W2D ADP 0.0001566 0.46607 2.26415
43 3X01 AMP 0.0004002 0.48772 2.29008
44 2QK4 ATP 0.001463 0.4187 2.32945
45 3ZS7 ATP 0.004321 0.4262 2.33333
46 5CEO 50D 0.008706 0.40475 2.33333
47 5MY8 RXZ 0.009178 0.41404 2.34987
48 3TII ANP 0.0005584 0.44403 2.36842
49 3KRR DQX 0.002959 0.47189 2.37288
50 4O4F ATP 0.0006406 0.40317 2.41935
51 3G5D 1N1 0.002945 0.46667 2.44755
52 1CM8 ANP 0.005467 0.41191 2.45232
53 3KDN CAP 0.02654 0.41388 2.47748
54 3K5I ADP 0.0001672 0.48784 2.48139
55 3K5I AIR 0.0005157 0.48273 2.48139
56 4DFU QUE 0.00002592 0.48715 2.48447
57 4H3Q ANP 0.01332 0.40329 2.48619
58 5C4L 4XR 0.0001683 0.50467 2.49221
59 5C4L SIS 0.0002939 0.49301 2.49221
60 5BVE 4VG 0.002339 0.47571 2.49307
61 2IO8 ADP 0.004293 0.42802 2.49584
62 3HDY GDU 0.0499 0.40775 2.49584
63 2OO8 RAJ 0.006961 0.4148 2.52366
64 4RDL FUC GAL NDG FUC 0.01979 0.40209 2.5974
65 4UAL 3FV 0.0005844 0.45834 2.6253
66 4QTB 38Z 0.001149 0.46153 2.63158
67 3HMO STU 0.008546 0.40309 2.63158
68 5VZ0 ADP 0.0009338 0.44674 2.66223
69 2PZI AXX 0.001475 0.44014 2.66223
70 3TY5 ADP 0.0007569 0.4484 2.66344
71 3TY5 ATP 0.0003715 0.44648 2.66344
72 2R5T ANP 0.01335 0.4016 2.68097
73 4KBA 1QM 0.0006078 0.46932 2.71903
74 5W4W 9WG 0.001834 0.45471 2.71903
75 4CLI 5P8 0.006979 0.4389 2.75229
76 4AZW ATP 0.00004491 0.5142 2.76008
77 1Q8Y ADP 0.008398 0.40924 2.82862
78 3LXN MI1 0.001977 0.43831 2.83019
79 5N87 N66 0.008419 0.4276 2.8754
80 1I7L ATP 0.001367 0.45135 2.91262
81 5JFS 6K0 0.01154 0.42508 2.92208
82 3E8N ATP 0.01236 0.42736 2.93255
83 4YZC STU 0.01181 0.42146 2.96296
84 4GJ3 0XP 0.002097 0.45191 2.98013
85 4XLI 1N1 0.002572 0.41792 2.98507
86 3V8S 0HD 0.006456 0.40863 2.99501
87 2QF7 AGS 0.01739 0.40367 2.99501
88 2XMY CDK 0.03066 0.41955 3.02013
89 4YLL 4E3 0.004999 0.42324 3.04709
90 3KN5 ANP 0.001843 0.42632 3.07692
91 4U98 ACP 0.000006113 0.53132 3.0837
92 3TXO 07U 0.0003438 0.46383 3.11615
93 1U5R ATP 0.006818 0.40755 3.16092
94 5CKW ANP 0.0002306 0.45994 3.1614
95 2HGS ADP 0.000452 0.47199 3.16456
96 1EHI ADP 0.001049 0.44894 3.18302
97 2X2M X2M 0.001517 0.44557 3.18471
98 3VPD ANP 0.000607 0.46405 3.20285
99 2F2U M77 0.0001942 0.48687 3.23383
100 2R85 AMP 0.001552 0.45821 3.29341
101 3VOT ADP 0.0001699 0.46617 3.29412
102 1VJY 460 0.00499 0.43506 3.30033
103 2YW2 ATP 0.0008263 0.41913 3.30189
104 2XVD AS6 0.003874 0.43629 3.31126
105 5UOX 8GY 0.0004159 0.42468 3.32103
106 2YAB AMP 0.00122 0.44593 3.3241
107 4X7Q 3YR 0.0003505 0.44757 3.32779
108 4G17 0VN 0.005583 0.4093 3.33333
109 2ZV2 609 0.000612 0.46329 3.3557
110 5EFQ ADP 0.005753 0.41299 3.35821
111 3AKK ADP 0.0003424 0.47126 3.38462
112 4NST ADP 0.004555 0.41762 3.4188
113 1M0W ANP 0.0004205 0.4599 3.46232
114 5W2I I3P 0.0005907 0.46846 3.50195
115 5W2I ADP 0.0005907 0.46846 3.50195
116 2PUL ACP 0.0001297 0.48559 3.52645
117 1YQC GLV 0.007664 0.4012 3.52941
118 5TO8 7FM 0.002633 0.45581 3.5461
119 2VPQ ANP 0.001331 0.4501 3.54767
120 1PK8 ATP 0.00338 0.43454 3.5545
121 2IF8 ADP 0.0000285 0.4786 3.58127
122 5HES 032 0.004655 0.42294 3.58306
123 4U44 3D9 0.004617 0.41735 3.61446
124 2J7T 274 0.001481 0.45775 3.64238
125 4CYI ATP 0.000852 0.45519 3.65297
126 5IGI ZIT 0.0008386 0.47912 3.65448
127 5IGI GMP 0.000791 0.47912 3.65448
128 3GGF GVD 0.004169 0.4119 3.65448
129 3LXK MI1 0.003001 0.44011 3.66972
130 4JR7 GNP 0.0007073 0.45456 3.74332
131 4JDI ANP 0.003211 0.42857 3.75723
132 1XJD STU 0.0002485 0.44719 3.76812
133 1E4E ADP 0.002198 0.43418 3.79009
134 3MVH WFE 0.002096 0.45051 3.80117
135 4R33 SAH 0.02038 0.40763 3.80952
136 4R33 TRP 0.02038 0.40763 3.80952
137 1RE8 BD2 0.004286 0.45142 3.82696
138 3FHI ANP 0.001905 0.44793 3.82696
139 1U59 STU 0.0008016 0.45208 3.83275
140 3DNT ATP 0.000248 0.48614 3.86364
141 3TPV ADE 0.0002323 0.44383 3.86364
142 3RE4 TO1 0.0001206 0.47262 3.87597
143 1ZTH ADP 0.0007652 0.43662 3.87597
144 1ZP9 ATP 0.001636 0.43333 3.87597
145 4ME6 ADP 0.000478 0.42389 3.88601
146 5AX9 4KT 0.003394 0.42347 3.8961
147 4AUA 4AU 0.008075 0.40421 3.90879
148 4A4X JUP 0.007468 0.41978 3.94265
149 5TDF ADP 0.001922 0.43887 3.94432
150 4EWN 0VR 0.008638 0.40287 3.95257
151 4OCJ NDG 0.000006769 0.58201 3.95778
152 2OFV 242 0.006661 0.43258 3.97112
153 4IX4 ADP 0.0006168 0.46167 4
154 2V58 LZJ 0.01624 0.4214 4.00891
155 3W0O ADP 0.00001074 0.56035 4.01146
156 3W0O HY0 0.00001074 0.43219 4.01146
157 1K3A ACP 0.006637 0.40172 4.01338
158 5UIU 8CG 0.01548 0.40873 4.02477
159 2QCS ANP 0.001834 0.44871 4.12371
160 2Y6O 1N1 0.01118 0.40522 4.12371
161 3I0O ADP 0.000785 0.43852 4.12979
162 4MP8 NAD 0.02479 0.40755 4.12979
163 3RI1 3RH 0.0005356 0.47403 4.15335
164 4F9C 0SX 0.0003872 0.46407 4.16667
165 5UR1 YY9 0.003401 0.45351 4.18006
166 2YAK OSV 0.0005005 0.48034 4.21053
167 4IDT T28 0.002696 0.42585 4.21348
168 3GC0 AMP 0.005758 0.40459 4.25532
169 3C1X CKK 0.005989 0.41785 4.28954
170 3SRV S19 0.0006981 0.45246 4.33213
171 5M06 ADP 0.003495 0.41847 4.34783
172 2X4Z X4Z 0.001057 0.47039 4.39189
173 3V4S ADP 0.0002681 0.50079 4.39277
174 3V4S ATP 0.0002063 0.48581 4.39277
175 4AZT LY2 0.0001632 0.46504 4.39367
176 4KS7 X4Z 0.0007927 0.4606 4.45205
177 4GYI ADP 0.000004284 0.55715 4.49251
178 3WVR AMP 0.001121 0.44073 4.49251
179 4OH4 ANP 0.002556 0.42909 4.5045
180 3ORQ ADP 0.0005186 0.46515 4.50928
181 4Y0X ADP 0.0005321 0.45529 4.53333
182 1IOW PHY 0.004683 0.43888 4.57516
183 2VN9 GVD 0.002631 0.40519 4.65116
184 1TZD ADP 0.00002993 0.43909 4.72727
185 5HVJ ANP 0.003807 0.43446 4.7619
186 5U6C 7YS 0.001754 0.40215 4.7619
187 5IH9 6BF 0.001476 0.46459 4.77612
188 4BFM ANP 0.001434 0.44475 4.79042
189 1AUX AGS 0.001306 0.4424 4.82315
190 4WNP 3RJ 0.0004069 0.46595 4.87805
191 5LXT ACP 0.0005209 0.41724 4.87805
192 3WO0 ALA 0.001799 0.46282 4.89362
193 2Q7D ANP 0.00001018 0.45305 4.91329
194 5IQD RIO 0.0001217 0.52033 4.91803
195 5IQD GNP 0.0001141 0.52033 4.91803
196 4XH0 ADP 0.0007478 0.47385 4.96278
197 5DZT AMP 0.00008522 0.4534 4.99168
198 5EOB 5QQ 0.002199 0.47233 5.01567
199 5LPB ADP 0.001909 0.41871 5.06757
200 4FG8 ATP 0.004053 0.42389 5.07937
201 5LVP ATP 0.003646 0.41764 5.14469
202 1T36 ADP 0.01161 0.41208 5.15807
203 4XYM A12 0.002163 0.4345 5.21739
204 1UZD CAP 0.004012 0.42594 5.22388
205 2JLD AG1 0.002797 0.44853 5.2381
206 3TKI S25 0.005049 0.45307 5.26316
207 4BHN BH9 0.001179 0.41505 5.38922
208 4WB6 ATP 0.001395 0.45434 5.42857
209 5BYZ 4WE 0.003479 0.44131 5.45977
210 2GU8 796 0.005536 0.45262 5.63798
211 5T8O 76Z 0.0009673 0.41336 5.73066
212 3E7O 35F 0.01512 0.41048 5.83333
213 3EXS 5RP 0.003563 0.40595 5.88235
214 4GLW 0XT 0.0006486 0.43242 5.90164
215 3T7V SAM 0.003695 0.42761 6
216 1OUK 084 0.01434 0.4524 6.01093
217 4IJP 1EH 0.00104 0.45119 6.14525
218 4R78 AMP 0.00001408 0.5487 6.14887
219 3BU5 ATP 0.004072 0.41985 6.20915
220 2XK9 XK9 0.0109 0.42209 6.21118
221 3KMW ATP 0.005108 0.41325 6.27306
222 3F7Z 34O 0.0002238 0.47736 6.28571
223 4I94 ANP 0.00968 0.40062 6.33333
224 1IA9 ANP 0.0008517 0.42503 6.42857
225 2AQX ATP 0.0007707 0.45923 6.57439
226 4USF 6UI 0.002555 0.4386 6.57895
227 5I35 ANP 0.0001433 0.47234 6.61578
228 2Y9G LBT 0.02334 0.40446 6.66667
229 4N70 2HX 0.000419 0.5042 6.70732
230 3PVW QRX 0.004046 0.43242 6.75676
231 4K33 ACP 0.008613 0.40689 6.76923
232 4BTK DTQ 0.0007929 0.45229 6.82493
233 2A19 ANP 0.0006782 0.46118 6.85714
234 1ZY5 ANP 0.006125 0.40967 6.93069
235 3HRD FAD 0.03628 0.40286 6.98835
236 3CY2 MB9 0.00007292 0.44454 7.00637
237 3HAV ATP 0.0000002571 0.54163 7.02341
238 4Q5H ANP 0.00003937 0.48491 7.05128
239 3C0G 3AM 0.008125 0.4059 7.12251
240 2BKK ADP 0.001614 0.42987 7.19697
241 4BKJ STI 0.00435 0.42937 7.30159
242 2B9I ADP 0.003542 0.42262 7.36544
243 2B9H ADP 0.004737 0.41885 7.36544
244 4NFN 2KC 0.002254 0.42938 7.44337
245 5NBW 8SK 0.004321 0.41859 7.47664
246 5K2M ADP 0.001014 0.45744 7.54717
247 1FDQ HXA 0.01746 0.40079 7.63359
248 2CSN CKI 0.0004632 0.47702 7.74411
249 5G1X ADP 0.005896 0.40249 7.93651
250 4NW6 2NS 0.007785 0.42569 8.04954
251 5UKL SIX 0.01236 0.41078 8.06452
252 2Z7R STU 0.00129 0.40942 8.09969
253 5LPZ ADP 0.002982 0.40773 8.13253
254 2WU6 DKI 0.002365 0.43844 8.15308
255 1TQP ATP 0.00007205 0.51132 8.15603
256 4ZGP ADP 0.004066 0.41775 8.19113
257 4U0I 0LI 0.01246 0.41455 8.25397
258 1V0O INR 0.005682 0.41521 8.33333
259 1S68 AMP 0.001447 0.40973 8.43373
260 5A6N U7E 0.0001216 0.4919 8.48057
261 5GZ9 ANP 0.0113 0.40665 8.52459
262 5VC5 96M 0.009481 0.41629 8.65052
263 5ML3 DL3 0.02699 0.40472 8.72483
264 4YMJ 4EJ 0.001835 0.45339 9.21053
265 3IDB ANP 0.001512 0.44751 9.31677
266 3ZRM ZRM 0.0008089 0.4519 9.375
267 4LRJ ANP 0.001202 0.44176 9.46746
268 2QLU ADE 0.02309 0.40229 9.55414
269 4EN4 GT0 0.005141 0.44145 9.61539
270 4EN4 ATP 0.005141 0.44145 9.61539
271 4EN4 GT1 0.005141 0.44145 9.61539
272 4ASE AV9 0.01394 0.40828 9.63173
273 3SXS PP2 0.01027 0.40519 9.70149
274 3OFM 4B0 0.0004529 0.45218 10
275 3TDV GDP 0.0007264 0.45403 10.1307
276 5DMZ ADP 0.001305 0.42273 10.137
277 1UNH IXM 0.0006422 0.44637 10.274
278 3O0G 3O0 0.002039 0.43136 10.274
279 3VHE 42Q 0.01272 0.41284 10.3064
280 3M2W L8I 0.0007518 0.44291 10.3679
281 3PE2 E1B 0.0009201 0.48497 10.3858
282 5H2U 1N1 0.00665 0.40587 10.4869
283 4Y8D 49J 0.001862 0.41641 10.7143
284 1RBL CAP 0.005701 0.42057 11.0092
285 5JKG 6LF 0.01607 0.41591 11.254
286 1UZH CAP 0.003801 0.42703 11.4754
287 4WW7 AMP 0.00003583 0.5211 11.7647
288 2HK5 1BM 0.003548 0.42656 11.8519
289 5MW8 ATP 0.0008874 0.45832 11.8896
290 3VPB ADP 0.003548 0.43355 12.5
291 3ETH ATP 0.000329 0.4764 12.9577
292 1MEX RAC 0.001763 0.41908 13.0233
293 5C1P DAL DAL 0.00244 0.44122 13.0719
294 5C1P ADP 0.0008832 0.43963 13.0719
295 2V63 CAP 0.003293 0.42993 15
296 2VDH CAP 0.003954 0.42624 15
297 2V67 CAP 0.004295 0.42457 15
298 2V6A CAP 0.01085 0.40408 15
299 4C2V YJA 0.01357 0.41276 15.9091
300 4BCQ TJF 0.0002467 0.45687 16.7939
301 4BCN T9N 0.0008415 0.45139 16.7939
302 4CFU 2WC 0.001575 0.43407 16.7939
303 4BCM T7Z 0.002151 0.40631 16.7939
304 5LI1 ANP 0.001058 0.45284 20
305 3LQV ADE 0.01257 0.40479 20.5128
306 3AQV TAK 0.01028 0.40143 23.5507
307 5NCY 8TK 0.00000000004066 0.58558 34.609
308 4ANW O92 0.0000000001494 0.79865 35.4409
309 5FI4 5XV 0.00000000001283 0.82785 35.9401
310 5DXT 5H5 0.00000000004612 0.78659 35.9401
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