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Receptor
PDB id Resolution Class Description Source Keywords
4i6h 1.91 Å EC: 2.7.11.21 SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK-2) INHIB REDUCE ALPHA-SYNUCLEIN PHOSPHORYLATION IN RAT BRAIN HOMO SAPIENS PARKINSON S DISEASE KINASE INHIBITOR TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK INHIBITORS THAT REDUCE ALPHA-SYNUCLEIN PHOSPHORYLAT RAT BRAIN CHEMMEDCHEM V. 8 1295 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1C8 A:401;
Valid;
none;
ic50 = 0.005 uM
409.508 C20 H23 N7 O S CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I6H 1.91 Å EC: 2.7.11.21 SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK-2) INHIB REDUCE ALPHA-SYNUCLEIN PHOSPHORYLATION IN RAT BRAIN HOMO SAPIENS PARKINSON S DISEASE KINASE INHIBITOR TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK INHIBITORS THAT REDUCE ALPHA-SYNUCLEIN PHOSPHORYLAT RAT BRAIN CHEMMEDCHEM V. 8 1295 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.45 uM 11G C14 H20 N4 O CC[C@@H]1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.45 uM 11G C14 H20 N4 O CC[C@@H]1C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I5M ic50 = 0.0088 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
2 4I6H ic50 = 0.005 uM 1C8 C20 H23 N7 O S CC[C@@H]1C....
3 4I5P ic50 = 0.377 uM 1D1 C18 H23 N5 O CC[C@@H]1C....
4 4I6B ic50 = 1.45 uM 11G C14 H20 N4 O CC[C@@H]1C....
5 2RKU ic50 = 8 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
6 4J53 ic50 = 2 nM 1J4 C27 H34 F3 N7 O3 CN1CCC(CC1....
7 2YAC ic50 = 0.003 uM 937 C24 H27 F3 N8 O3 CN1CCN(CC1....
8 4J52 ic50 = 3 nM 1J3 C28 H37 F N8 O3 CN1CCN(CC1....
9 3FC2 ic50 = 0.87 nM IBI C34 H50 N8 O3 CC[C@@H]1C....
10 4A4L ic50 = 0.015 uM 939 C22 H24 F3 N7 O2 Cn1cc(cc1c....
11 2OU7 ic50 = 140 uM ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 3KB7 ic50 = 0.007 uM 071 C23 H28 N8 O2 Cn1c-2c(c(....
13 3THB ic50 = 2 nM 3TA C23 H25 Cl N6 S Cc1c(cc(cn....
14 2OWB ic50 = 0.34 uM 626 C23 H24 N6 O2 S CN1CCN(CC1....
15 5TA6 ic50 = 1.5 nM 79D C30 H37 N9 O2 CC[C@@H]1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1C8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1C8 1 1
2 1D1 0.464646 0.883333
3 11G 0.419355 0.864407
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I6H; Ligand: 1C8; Similar sites found with APoc: 451
This union binding pocket(no: 1) in the query (biounit: 4i6h.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3PN1 IVH 0.649351
2 4CYI ATP 0.974026
3 4A38 BZS 1.2987
4 3WVR AMP 1.62338
5 4CC6 L5Y 1.62338
6 1PVN MZP 1.62338
7 3ZJX BOG 1.7301
8 1IA9 ANP 1.78571
9 3UDZ ADP 1.94805
10 6FL8 TIY 1.94805
11 6FL8 ADP 1.94805
12 2PYW ADP 1.94805
13 4PZ6 GMP 1.94805
14 5VSM MET 1.94805
15 1I7L ATP 2.27273
16 3ETH ATP 2.27273
17 2Z48 NGA 2.27273
18 5L2R MLA 2.27273
19 5C1P ADP 2.28758
20 5C1P DAL DAL 2.28758
21 5GZ9 ANP 2.29508
22 5COU ATP 2.5974
23 4R78 AMP 2.5974
24 1GSA ADP 2.5974
25 1M0W ANP 2.5974
26 1NY5 ADP 2.5974
27 3KDM TES 2.66667
28 3QH2 3NM 2.71493
29 4CLO XP0 2.77778
30 2IO8 ADP 2.92208
31 2IF8 ADP 2.92208
32 2CFM AMP 2.92208
33 3DNT ATP 2.92208
34 3S6X SIA GAL BGC 2.92208
35 4WAS NAP 2.92208
36 4WAS COO 2.92208
37 1F6D UDP 2.92208
38 4ZS4 ATP 2.9316
39 3DGY 2GP 3.09278
40 3VPB ADP 3.19149
41 3VPC ADP 3.19149
42 3AKK ADP 3.24675
43 4WOE 3S5 3.24675
44 5ZCT ANP 3.26797
45 1ZX5 LFR 3.33333
46 3HAV ATP 3.34448
47 2ZL7 FUC GAL NGA 3.38983
48 5I35 ANP 3.57143
49 4NZN 2OU 3.57143
50 4NZN ANP 3.57143
51 2VQD AP2 3.57143
52 1VJE MSE 3.61446
53 4C5N ACP 3.62319
54 3WUC GLC GAL 3.64964
55 3ORQ ADP 3.71353
56 1WW5 SGA BGC 3.75
57 5EQY 5RA 3.8961
58 3WO0 ADP 3.8961
59 3WO0 ALA 3.8961
60 1EHI ADP 3.8961
61 3UG4 AHR 3.8961
62 3ACH BGC BGC BGC BGC 3.8961
63 1Y7P RIP 4.03587
64 6C1S EFV 4.22078
65 2QK4 ATP 4.22078
66 2VPQ ANP 4.22078
67 1AUX AGS 4.22078
68 3FSY SCA 4.22078
69 4LH7 1X8 4.22078
70 1PK8 ATP 4.22078
71 2YRX AMP 4.22078
72 4GID 0GH 4.22078
73 1IYB 5GP 4.32692
74 2CBO TH2 4.34783
75 1TZD ADP 4.36364
76 5YK1 ANP 4.54545
77 3X01 AMP 4.54545
78 3DLG GWE 4.54545
79 5DXT 5H5 4.54545
80 2R7K AMZ 4.54545
81 2R7K ACP 4.54545
82 3FUR Z12 4.77941
83 3Q60 ATP 4.87013
84 3I0O ADP 4.87013
85 3KAL ADP 4.87013
86 5I60 67W 4.87013
87 1W2D ADP 4.90566
88 6GNO XDI 5.18518
89 2V58 LZJ 5.19481
90 3SUC ATP 5.19481
91 2OS2 OGA 5.19481
92 1RGE 2GP 5.20833
93 4OCJ NDG 5.27704
94 4LRJ ANP 5.32544
95 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 5.42986
96 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 5.47945
97 5VLQ ANP 5.51948
98 6CGD AKN 5.57377
99 6CGD GNP 5.57377
100 2YNE YNE 5.72917
101 2YNE NHW 5.72917
102 5A7Y SAH 5.84416
103 4AVB CMP 5.84416
104 1VKF CIT 5.85106
105 6DW2 HD4 5.90717
106 1S68 AMP 6.0241
107 5HV7 RBL 6.16883
108 5MW8 ATP 6.16883
109 5C4L 4XR 6.16883
110 4XZ3 ACP 6.16883
111 5C4L SIS 6.16883
112 4XYM A12 6.16883
113 4DFU QUE 6.16883
114 4F9U PBD 6.49351
115 2HGS ADP 6.49351
116 3GE7 AFQ 6.49351
117 4CQM NAP 6.55738
118 3RE4 TO1 6.58915
119 1ZTH ADP 6.58915
120 1ZP9 ATP 6.58915
121 1GT4 UNA 6.91824
122 2YY8 SAM 6.96517
123 3VOT ADP 7.14286
124 5VZ0 ADP 7.14286
125 5XLS URA 7.14286
126 4WW7 AMP 7.27969
127 5IM3 DTP 7.46753
128 4Q5H ANP 7.47126
129 1T36 ADP 7.79221
130 2GQS ADP 8.01688
131 4OCV ANP 8.11688
132 2EWM NAD 8.43373
133 1FUT 2GP 8.49057
134 5OES ADP 8.76623
135 3L5R 47X 9.01639
136 4ITU 1HS 9.29368
137 4ITU NAI 9.29368
138 1P6O HPY 9.31677
139 2W5P CL8 9.39597
140 5AE9 OKO 9.41558
141 3PDT ADP 9.45455
142 5J6Y GLC 9.57447
143 5J6Y BGC 9.57447
144 6G34 5ID 9.74026
145 4OUC 5ID 9.74026
146 1YXM ADE 9.90099
147 2WSA 646 10.0649
148 2WSA MYA 10.0649
149 5VNF VAL THR SER VAL VAL 10.1911
150 4O1P ANP 11.039
151 1N62 MCN 11.039
152 5UGW GSH 11.4286
153 5DZT AMP 12.013
154 3TDV GDP 12.0915
155 4GYI ADP 12.3377
156 4AZW ATP 12.3377
157 2WZV FMN 12.3404
158 2BKK ADP 13.0178
159 1JS8 MAN MAN BMA 13.6364
160 4IX4 ADP 13.6364
161 3IWD M2T 14.5161
162 5K2M ADP 15.0943
163 4OAV ACP 15.2597
164 3VPD ANP 15.3025
165 2PUL ACP 15.5844
166 5CKW ANP 15.9091
167 2QX0 PH2 16.3522
168 3KMW ATP 16.6052
169 5HCY 60D 17.2078
170 1XVB BHL 19.4118
171 3SAO DBH 22.5
172 5C03 AGS 23.0519
173 2PZI AXX 23.7013
174 4Y0X ADP 24.5333
175 3VHE 42Q 24.6753
176 1V0O INR 27.4306
177 4WOV 3SM 27.9221
178 5KK4 44E 29.1667
179 3PP0 03Q 29.2208
180 1JPA ANP 29.5455
181 4IDT T28 29.5455
182 4F9C 0SX 29.5455
183 5T8O 76Z 29.5455
184 5M06 ADP 30.0725
185 2PVN P63 30.1136
186 5DMZ ADP 30.1948
187 2QLU ADE 30.1948
188 4FE2 ADP 30.1961
189 5MJA 7O3 30.4918
190 4JR7 GNP 30.5195
191 4I94 ANP 30.8442
192 6GIN IR2 30.897
193 1VJY 460 31.0231
194 6BFN DL1 31.1688
195 5ZTN CUR 31.1688
196 5LPZ ADP 31.4935
197 4OH4 ANP 31.4935
198 4CRL C1I 31.4935
199 5QIN J2V 31.4935
200 2XVD AS6 31.7881
201 5USZ SKE 31.8339
202 2Y6O 1N1 31.9588
203 6GWR FEW 32.1429
204 5UIU 8CG 32.1429
205 4XH0 ADP 32.4675
206 5HVJ ANP 32.4675
207 5EFQ ADP 32.4675
208 6FYV 3NG 32.4675
209 3PE2 E1B 32.6409
210 5LPB ADP 32.7703
211 1U59 STU 32.7922
212 3H9R TAK 32.7922
213 4EUU BX7 32.7922
214 2B9F ADP 32.7922
215 6GU6 1QK 33.1126
216 5HQ0 LZ9 33.1126
217 3UIM ANP 33.1169
218 4BTK DTQ 33.1169
219 2B9H ADP 33.1169
220 2B9J ADP 33.1169
221 2B9I ADP 33.1169
222 5OMY 9YE 33.1169
223 5Y86 HRM 33.1169
224 2OO8 RAJ 33.123
225 4NFN 2KC 33.4416
226 6A1G 9OL 33.4416
227 6F3G CJN 33.5593
228 5CEO 50D 33.6667
229 5U6C 7YS 33.7662
230 3GC0 AMP 33.7662
231 6AC9 ANP 33.7662
232 6ES0 BW8 33.7662
233 5EKO N17 34.4156
234 2WU6 DKI 34.7403
235 3E8N VRA 34.7403
236 3E8N ATP 34.7403
237 4FL3 ANP 34.7403
238 4AUA 4AU 34.8534
239 5KO1 6UY 34.9823
240 4P5Z Q7M 35.0649
241 4IZY 1J2 35.0649
242 6GZD LCI 35.0649
243 5YF9 NIO 35.0649
244 4YZC STU 35.0649
245 4EWH T77 35.2727
246 3BU5 ATP 35.2941
247 4FF8 14S 35.3896
248 5WO4 B7V 35.4305
249 5HES 032 35.5049
250 3EKK GS2 35.5049
251 1IR3 ANP 35.6209
252 3KRL KRL 35.7143
253 1OUK 084 35.7143
254 4M69 ANP 35.7143
255 4E93 GUI 35.7143
256 5EOB 5QQ 35.7367
257 6C7Y ADP 36.014
258 1Q8Y ADE 36.039
259 6FYL 3NG 36.039
260 1Q8Y ADP 36.039
261 3F7Z 34O 36.3636
262 3C1X CKK 36.3636
263 1O9U ADZ 36.3636
264 4G17 0VN 36.3636
265 3ZRM ZRM 36.6883
266 4NM5 ADP 36.6883
267 2RIO ADP 36.6883
268 2JLD AG1 36.6883
269 1CM8 ANP 36.6883
270 2CSN CKI 36.7003
271 5VCV 1N1 37.013
272 3LXK MI1 37.013
273 5DBX ANP 37.3377
274 6G33 5ID 37.3377
275 4IJP 1EH 37.3377
276 3M2W L8I 37.4582
277 5NKB 8ZT 37.5817
278 5FBN 5WF 37.6384
279 4Y93 746 37.6623
280 2H8H H8H 37.6623
281 1OPK P16 37.6623
282 1Y57 MPZ 37.6623
283 5X8I SQZ 37.6623
284 4LOO SB4 37.9501
285 4U0I 0LI 37.987
286 4KBA 1QM 37.987
287 5OKT 9XK 37.987
288 5MY8 RXZ 37.987
289 5W4W 9WG 37.987
290 5JFS 6K0 37.987
291 6BXI ANP 37.987
292 3NW7 LGV 38.1107
293 5WNL STU 38.6364
294 4X7Q 3YR 38.6364
295 3ALN ANP 38.961
296 3ORK AGS 38.961
297 1K3A ACP 39.1304
298 3PLS ANP 39.2617
299 6GQM F8H 39.2857
300 3GC8 B45 39.2857
301 4Y85 499 39.2857
302 2BPM 529 39.2857
303 4YMJ 4EJ 39.4737
304 4UXL 5P8 39.6104
305 5UKL SIX 39.6104
306 5JKG 6LF 39.6104
307 3PVW QRX 39.6104
308 3SRV S19 39.7112
309 4F4P 0SB 39.9267
310 4ASE AV9 39.9351
311 4AG8 AXI 39.9351
312 4N70 2HX 39.9351
313 5JGA 6KC 40.2597
314 3CY2 MB9 40.2597
315 4BCN T9N 40.3333
316 3DAK ANP 40.3448
317 4AT3 LTI 40.4682
318 5LVP ATP 40.5844
319 3VRY B43 40.5844
320 4WNK 453 40.5844
321 4CFU 2WC 40.5941
322 2XMY CDK 40.604
323 1BYG STU 40.6475
324 6GUE FB8 40.7285
325 5LMK 6ZK 40.7407
326 5TO8 7FM 40.7801
327 3SLS ANP 40.7895
328 4BCM T7Z 40.8638
329 4BCQ TJF 40.8638
330 3RWP ABQ 40.9091
331 2R5T ANP 40.9091
332 4Y8D 49J 40.9091
333 5Y80 IRE 40.9091
334 3GQI ACP 40.9091
335 4YZN 4K5 41.115
336 5VC5 96M 41.1765
337 1XJD STU 41.2338
338 2X2M X2M 41.2338
339 4U44 3D9 41.2338
340 5DH3 5BS 41.2338
341 5UR1 YY9 41.2338
342 3BZ3 YAM 41.3043
343 4WB6 ATP 41.5584
344 4WB7 ATP 41.5584
345 3G5D 1N1 41.6084
346 2WQN ADP 41.8831
347 3C0G 3AM 41.8831
348 4OTH DRN 41.8831
349 4PNI KQQ 41.8831
350 3DLS ADP 41.8831
351 4L9I 8PR 41.8831
352 4USF 6UI 42.1053
353 4KS7 X4Z 42.1233
354 4XV1 904 42.1233
355 3SXS PP2 42.1642
356 2XK9 XK9 42.2078
357 5N87 N66 42.2078
358 3LXN MI1 42.2078
359 4NST ADP 42.2078
360 3FHR P4O 42.2078
361 2QCS ANP 42.2078
362 2JDR L20 42.2078
363 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 42.2078
364 4FG8 ATP 42.2078
365 3FHI ANP 42.2078
366 4L3L 5FI 42.4342
367 4TWP AXI 42.4354
368 3HMO STU 42.5325
369 1U5R ATP 42.5325
370 2GU8 796 42.5325
371 1RE8 BD2 42.5325
372 4K33 ACP 42.5325
373 3IDB ANP 42.5325
374 4CSV STI 42.5455
375 2F57 23D 42.8571
376 3TXO 07U 42.8571
377 2PVF ACP 42.8571
378 1ZY5 ANP 42.9043
379 2OFV 242 42.9603
380 4GJ3 0XP 43.0464
381 2J7T 274 43.0464
382 3HZT J60 43.1818
383 3IGO ANP 43.1818
384 3RI1 3RH 43.1818
385 4CLI 5P8 43.5065
386 5LI1 ANP 43.5065
387 6C0T EE4 43.5065
388 3MVH WFE 43.5065
389 5DEY 59T 43.771
390 5BVE 4VG 43.8312
391 4H3P ANP 43.8312
392 5LI9 ACP 43.8312
393 4UX9 ANP 43.8312
394 4H3Q ANP 43.8312
395 3E7O 35F 43.8312
396 1UNH IXM 43.8356
397 3O0G 3O0 43.8356
398 1PHK ATP 43.9597
399 4E1Z 0MX 43.9863
400 5AX9 4KT 44.1558
401 4DC2 ADE 44.1558
402 4AU8 Z3R 44.2568
403 5DRB 5FJ 44.3299
404 4RFM 3P6 44.3609
405 2HY0 306 44.8052
406 3TKI S25 44.8052
407 3TTI KBI 44.8052
408 3V8S 0HD 44.8052
409 4BHN BH9 44.8052
410 2WEL K88 44.8052
411 3PTG 932 44.8052
412 4WHZ 3NL 44.8052
413 4G31 0WH 44.8161
414 4CQE CQE 44.964
415 2F2U M77 45.1299
416 5AWM ANP 45.1299
417 2YAB AMP 45.4545
418 2HK5 1BM 45.5556
419 2ZV2 609 45.6376
420 5UPK ANP 45.7792
421 4UAL 3FV 45.7792
422 3GNI ATP 45.7792
423 2V7O DRN 45.7792
424 4QMN DB8 45.7792
425 4QTB 38Z 45.7792
426 2VN9 GVD 45.8472
427 6E2O S0L 46.1017
428 6CMJ F6J 46.1039
429 6CQF F97 46.1279
430 2WEI VGG 46.3415
431 5IH9 6BF 46.4286
432 5JZJ AN2 46.4646
433 3GGF GVD 46.5116
434 4C2V YJA 46.6667
435 2VZ6 FEF 47.0779
436 4BFM ANP 47.0779
437 4ONA UW1 47.0779
438 5H2U 1N1 47.191
439 6CZ3 FLJ 47.3485
440 5L8L ADP 47.3684
441 5G1X ADP 47.3684
442 5LXM ADP 47.7032
443 5EYK 5U5 47.8261
444 4C2W ANP 48.0287
445 5ODT ADP 48.0565
446 3AQV TAK 48.1884
447 5XVG 8FX 48.4642
448 2A19 ANP 48.5915
449 5A6N U7E 48.7633
450 3KN5 ANP 49.6753
451 5EW9 5VC 49.8155
452 5EH0 5NW 50
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