Receptor
PDB id Resolution Class Description Source Keywords
5FI4 2.5 Å EC: 2.7.1.153 DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 K THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL HOMO SAPIENS LIPID KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT M BIOORG.MED.CHEM.LETT. V. 26 742 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5XV A:1102;
Valid;
none;
ic50 = 0.003 uM
380.325 C16 H15 F3 N6 O2 C[C@@...
GOL A:1101;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FI4 2.5 Å EC: 2.7.1.153 DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 K THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL HOMO SAPIENS LIPID KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT M BIOORG.MED.CHEM.LETT. V. 26 742 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JPS - 1LT C19 H22 F3 N5 O2 S Cc1c(sc(n1....
2 5UK8 Kd = 0.4 uM 8DV C23 H26 N4 O3 S C[C@@H]1CO....
3 5FI4 ic50 = 0.003 uM 5XV C16 H15 F3 N6 O2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5XV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5XV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FI4; Ligand: 5XV; Similar sites found: 211
This union binding pocket(no: 1) in the query (biounit: 5fi4.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QTB 38Z 0.0004893 0.42104 1.85759
2 1U59 STU 0.008143 0.40763 2.09059
3 4FAI PBD 0.0277 0.40463 2.47678
4 3W0O HY0 0.0003702 0.41974 2.5788
5 3W0O ADP 0.0003702 0.41974 2.5788
6 3TDV GDP 0.008966 0.40575 2.61438
7 2PZI AXX 0.007807 0.41979 3.09598
8 5DMZ ADP 0.009737 0.40413 3.09598
9 5CKW ANP 0.003134 0.44356 3.10421
10 2D6M LBT 0.01365 0.40539 3.14465
11 3TY5 ATP 0.00009517 0.51822 3.1477
12 3TY5 ADP 0.0002636 0.4849 3.1477
13 5U6C 7YS 0.004709 0.408 3.1746
14 5VCV 1N1 0.001773 0.41905 3.21543
15 4AUA 4AU 0.006496 0.41571 3.25733
16 4BTK DTQ 0.001137 0.40595 3.2641
17 5H2U 1N1 0.00314 0.42625 3.37079
18 5DA3 58V 0.003464 0.44142 3.39623
19 2PUL ACP 0.002462 0.43507 3.40557
20 4Y85 499 0.00326 0.42947 3.40557
21 3K5I ADP 0.002125 0.42618 3.40557
22 4CJN QNZ 0.03018 0.40433 3.40557
23 2B9F ADP 0.01202 0.40001 3.40557
24 5DZT AMP 0.001145 0.47908 3.42397
25 3BP1 GUN 0.0162 0.43368 3.44828
26 4LRJ ANP 0.0004743 0.46788 3.5503
27 4NFN 2KC 0.002704 0.4332 3.55987
28 3X01 AMP 0.0005197 0.49657 3.56234
29 2YAB AMP 0.009379 0.40154 3.60111
30 2IF8 ADP 0.000599 0.49112 3.71517
31 5LPZ ADP 0.01149 0.40089 3.71517
32 4CC6 L5Y 0.00285 0.45064 3.77358
33 3WVR AMP 0.005633 0.42247 3.80313
34 4IDT T28 0.004484 0.42311 3.93258
35 5M06 ADP 0.002703 0.43746 3.98551
36 4B1V LAB 0.02294 0.40083 3.98936
37 4Y0X ADP 0.005791 0.42191 4
38 4FFG LBS 0.01641 0.41006 4.02477
39 3EXS 5RP 0.008677 0.42175 4.0724
40 4X7Q 3YR 0.003991 0.42156 4.16667
41 4FOJ C2E 0.01332 0.40134 4.16667
42 4R78 AMP 0.002165 0.45667 4.20712
43 1Q8Y ADE 0.0223 0.40537 4.28954
44 4AZT LY2 0.0001288 0.51175 4.33437
45 4AZW ATP 0.00021 0.44374 4.33437
46 3HZT J60 0.01331 0.41256 4.33437
47 2Y6O 1N1 0.004881 0.40734 4.46735
48 3RI1 3RH 0.003202 0.40031 4.47284
49 2OG7 SIN 0.0131 0.42488 4.48179
50 3TPV ADE 0.0006199 0.45344 4.54545
51 3DNT ATP 0.001701 0.41978 4.54545
52 2PVN P63 0.001491 0.40345 4.54545
53 3AKK ADP 0.003701 0.41933 4.61538
54 2W68 SIA GAL BGC 0.02604 0.40634 4.61538
55 2Q7D ANP 0.0002052 0.44514 4.64396
56 5EOB 5QQ 0.002069 0.44709 4.70219
57 2F57 23D 0.00778 0.41587 4.73186
58 4CNO 9PY 0.02633 0.40579 4.7619
59 5HVJ ANP 0.02369 0.40576 4.7619
60 4XV1 904 0.005714 0.40968 4.79452
61 4WNP 3RJ 0.004472 0.43144 4.87805
62 4GLW 0XT 0.005644 0.43564 4.91803
63 5A6N U7E 0.0004123 0.42892 4.947
64 4EE7 PIS 0.01158 0.42853 4.95356
65 4Y8D 49J 0.0029 0.4278 5
66 3GC0 AMP 0.01347 0.40836 5.16717
67 3ALN ANP 0.007427 0.42509 5.19878
68 4CYI ATP 0.0005132 0.45273 5.26316
69 2YRX AMP 0.005489 0.44206 5.26316
70 1CKM GTP 0.006289 0.43327 5.26316
71 5AWM ANP 0.008186 0.423 5.32995
72 5JKG 6LF 0.001113 0.44478 5.46624
73 5UR1 YY9 0.0004589 0.41403 5.46624
74 1V0O INR 0.007398 0.40951 5.55556
75 5I35 ANP 0.0008191 0.457 5.57276
76 3WG3 A2G GAL NAG FUC 0.02603 0.40194 5.61798
77 3FW3 GLC 0.02436 0.41112 5.6391
78 4WOV 3SM 0.01851 0.40546 5.67823
79 1UPR 4IP 0.01373 0.40585 5.69106
80 2PYW ADP 0.004543 0.41196 5.71429
81 4U98 ACP 0.0001572 0.48988 5.72687
82 4GYI ADP 0.0001582 0.50115 5.79345
83 5H9Q TD2 0.02047 0.42335 5.80645
84 3VOT ADP 0.003252 0.44277 5.88235
85 1YQC GLV 0.006282 0.42017 5.88235
86 1TQP ATP 0.001803 0.41875 5.88235
87 5VZ0 ADP 0.008881 0.40946 5.88235
88 5IQD GNP 0.007407 0.40839 5.90164
89 5IQD RIO 0.007855 0.40839 5.90164
90 4YZC STU 0.005445 0.41411 5.92593
91 5KO1 6UY 0.009064 0.40905 6.00707
92 3M2W L8I 0.01401 0.40753 6.02007
93 2ZV2 609 0.005827 0.43028 6.04027
94 1XJD STU 0.01007 0.40018 6.08696
95 5AX9 4KT 0.002671 0.42941 6.16883
96 4LH7 1X8 0.004856 0.43921 6.19195
97 5T8O 76Z 0.001869 0.42858 6.30372
98 2XMY CDK 0.01598 0.4135 6.37584
99 3ORK AGS 0.001332 0.41908 6.43087
100 3I0O ADP 0.01925 0.40462 6.48968
101 3ZGJ RMN 0.0264 0.40573 6.50155
102 2V7O DRN 0.002149 0.45683 6.54762
103 3FHR P4O 0.005747 0.41092 6.54762
104 1VJY 460 0.0008412 0.40135 6.60066
105 4NM5 ADP 0.001576 0.42453 6.6313
106 3ZRM ZRM 0.002176 0.4334 6.73854
107 2WU6 DKI 0.001568 0.42461 6.81115
108 4PU5 ANP 0.002806 0.41415 6.81115
109 2D24 XYS XYS 0.02664 0.40711 6.81115
110 4DFU QUE 0.000009899 0.58336 6.8323
111 4BCN T9N 0.004112 0.43319 6.87023
112 4BCM T7Z 0.008822 0.43057 6.87023
113 3SAO DBH 0.01931 0.40654 6.875
114 5MJA 7O3 0.01189 0.4072 6.88525
115 5FRD COA 0.009717 0.40086 6.92308
116 4QM9 CYS 0.009632 0.43451 6.93642
117 5X8I SQZ 0.01194 0.4071 6.93642
118 2VZ6 FEF 0.007717 0.42003 7.02875
119 3ETH ATP 0.001021 0.43601 7.04225
120 1IA9 ANP 0.003495 0.42042 7.12074
121 1M0W ANP 0.0001237 0.42967 7.12831
122 3F7Z 34O 0.001305 0.44337 7.14286
123 5LFV SIA GAL NAG 0.003792 0.44389 7.25552
124 1RGE 2GP 0.0118 0.42625 7.29167
125 2VN9 GVD 0.007819 0.42848 7.30897
126 3H9R TAK 0.02811 0.40024 7.33945
127 4WW7 AMP 0.00007424 0.48402 7.48663
128 4IZY 1J2 0.003471 0.41699 7.58808
129 4BHN BH9 0.002916 0.42026 7.78443
130 4XLI 1N1 0.001856 0.4407 7.83582
131 4KBA 1QM 0.001028 0.473 7.85498
132 5W4W 9WG 0.000737 0.4076 7.85498
133 4KS7 X4Z 0.003192 0.41184 7.87671
134 4CLI 5P8 0.003415 0.42923 8.04954
135 3ORQ ADP 0.006642 0.40484 8.04954
136 3RE4 TO1 0.0006749 0.47638 8.13953
137 1ZP9 ATP 0.002782 0.43263 8.13953
138 1ZTH ADP 0.008683 0.42174 8.13953
139 3CY2 MB9 0.001686 0.42331 8.28025
140 2BKK ADP 0.006152 0.42477 8.28402
141 4JGP PYR 0.005065 0.44622 8.29493
142 5LPB ADP 0.005319 0.43224 8.44595
143 2X2M X2M 0.004647 0.40824 8.59873
144 5TT6 ATP 0.002738 0.41794 8.62944
145 3GGF GVD 0.004227 0.42834 8.63787
146 1EHI ADP 0.005735 0.41096 8.66873
147 3BRE C2E 0.03091 0.40757 8.66873
148 3HAV ATP 0.00001124 0.58411 8.69565
149 1TZD ADP 0.0002316 0.51216 8.72727
150 5JDA AMP 0.001178 0.48605 8.97833
151 5C1P ADP 0.006247 0.42445 9.15033
152 4XH0 ADP 0.009896 0.42964 9.18114
153 2BVE PH5 0.01617 0.42875 9.2437
154 3SXS PP2 0.002966 0.41993 9.32836
155 2Z7R STU 0.006181 0.403 9.34579
156 4F9C 0SX 0.00545 0.41921 9.41828
157 1W2D ADP 0.0008963 0.47032 9.43396
158 5UOX 8GY 0.0009454 0.43743 9.5941
159 3TII ANP 0.003338 0.44221 9.59752
160 4XYM A12 0.008714 0.40295 9.59752
161 5C4L 4XR 0.003491 0.41611 9.65732
162 1K3A ACP 0.01474 0.40647 9.699
163 3C0G 3AM 0.009854 0.41491 9.97151
164 4O4F ATP 0.00342 0.40264 10.0806
165 3TKI S25 0.004502 0.43118 10.2167
166 2HY0 306 0.007182 0.42154 10.2484
167 4Q0L V14 0.002067 0.41804 10.2662
168 2BOS GLA GAL GLC 0.002603 0.45303 10.2941
169 2BOS GLA GAL 0.00255 0.44559 10.2941
170 2AQX ATP 0.006941 0.40087 10.5263
171 3V4S ATP 0.001461 0.42945 10.5943
172 4LO2 GAL BGC 0.0275 0.40067 10.8844
173 5UIU 8CG 0.005926 0.40515 11.1455
174 1ZEI CRS 0.01382 0.42042 11.3208
175 4MA6 28E 0.02662 0.40554 11.465
176 3NBC LAT 0.02785 0.40575 11.4865
177 3HMO STU 0.002369 0.43583 11.6959
178 3F5A SIA GAL NAG 0.0205 0.40451 11.7886
179 3KMW ATP 0.002758 0.4328 11.8081
180 5OO5 UUA 0.003153 0.43013 12.0968
181 2XG5 EC2 0.01626 0.41278 12.7168
182 2XG5 EC5 0.01626 0.41278 12.7168
183 3PE2 E1B 0.001035 0.4539 13.3531
184 4IMO PWZ 0.01722 0.41631 13.6364
185 4FOU C2E 0.01497 0.40615 13.6752
186 4YMJ 4EJ 0.01155 0.42548 13.8158
187 4OUC 5ID 0.01681 0.40008 14.0056
188 4D2S DYK 0.003325 0.43763 14.0845
189 2HK5 1BM 0.005622 0.40796 14.4444
190 4OCV ANP 0.001862 0.43245 14.8607
191 3LQV ADE 0.00393 0.43697 15.3846
192 2A19 ANP 0.00293 0.445 15.4286
193 2QL9 CIT 0.00954 0.42026 15.4639
194 4AU8 Z3R 0.01348 0.41228 16.2162
195 1OIJ AKG 0.03143 0.40129 16.2791
196 1UNH IXM 0.003247 0.43813 16.4384
197 1JPA ANP 0.0306 0.40701 16.6667
198 4JMO JAF 0.02683 0.40127 17
199 4CQK PIO 0.03128 0.4016 17.0213
200 4H6B 10X 0.01745 0.41079 17.4359
201 4H6B 10Y 0.01743 0.40676 17.4359
202 1Y2F WAI 0.02453 0.41595 20.1439
203 5EYK 5U5 0.002265 0.40164 20.339
204 2H8H H8H 0.00353 0.42396 20.743
205 4CFU 2WC 0.007519 0.41657 20.9924
206 4BCQ TJF 0.002373 0.44951 22.1374
207 4Q5H ANP 0.0004294 0.46504 23.6842
208 4B1W LAB 0.01906 0.40483 28.125
209 2B9I ADP 0.006967 0.41068 33.3333
210 4UWH JXM 0.00000000001283 0.82785 35.9401
211 4OH4 ANP 0.009711 0.40419 38.0952
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