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Receptor
PDB id Resolution Class Description Source Keywords
4IZY 2.3 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF JNK1 IN COMPLEX WITH JIP1 PEPTIDE AND 4 METHANESULFONYL-PIPERIDIN-1-YL)-INDOL-1-YL]-PYRIMIDIN-2-YLAC YCLOHEXAN HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF INDOLE/INDAZOLE-AMINOPYRIMIDINES AS INHIBITORS OF C-JUN N-TERMINAL KINASE (JNK): OPTIMI FOR JNK POTENCY AND PHYSICOCHEMICAL PROPERTIES. BIOORG.MED.CHEM.LETT. V. 23 3565 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1J2 A:401;
Valid;
none;
ic50 = 6 nM
469.6 C24 H31 N5 O3 S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IZY 2.3 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF JNK1 IN COMPLEX WITH JIP1 PEPTIDE AND 4 METHANESULFONYL-PIPERIDIN-1-YL)-INDOL-1-YL]-PYRIMIDIN-2-YLAC YCLOHEXAN HOMO SAPIENS KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF INDOLE/INDAZOLE-AMINOPYRIMIDINES AS INHIBITORS OF C-JUN N-TERMINAL KINASE (JNK): OPTIMI FOR JNK POTENCY AND PHYSICOCHEMICAL PROPERTIES. BIOORG.MED.CHEM.LETT. V. 23 3565 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4IZY ic50 = 6 nM 1J2 C24 H31 N5 O3 S CS(=O)(=O)....
2 4E73 ic50 = 0.049 uM 0NR C34 H34 N4 O4 COC(=O)C1=....
3 4HYS ic50 = 0.055 uM 1BJ C17 H19 N5 O c1ccc2c(c1....
4 4HYU ic50 = 6.2 nM 1BK C21 H27 N5 O4 S CS(=O)(=O)....
5 3PTG ic50 = 25 nM 932 C18 H17 N5 O2 S Cc1csc(c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1J2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1J2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IZY; Ligand: 1J2; Similar sites found with APoc: 496
This union binding pocket(no: 1) in the query (biounit: 4izy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 6CZI 38E None
3 2XOC ADP 0.766284
4 5ZCT ANP 1.30719
5 4AF5 CIT 1.57895
6 1UA4 AMP 1.62602
7 2PYW ADP 1.89702
8 2VPQ ANP 1.89702
9 1IHU ADP 1.89702
10 1IHU AF3 1.89702
11 4TVD BGC 1.89702
12 3PUR 2HG 1.89702
13 2J5V PCA 1.90736
14 2FB3 MET 2.05882
15 2CFM AMP 2.16802
16 3WVR AMP 2.16802
17 1EHI ADP 2.16802
18 4UWH JXM 2.16802
19 5JBE MAL 2.16802
20 3K5I ADP 2.16802
21 4IV9 TSR 2.16802
22 3K5I AIR 2.16802
23 4DFU QUE 2.17391
24 5GZ9 ANP 2.29508
25 5IGI ZIT 2.32558
26 5IGI GMP 2.32558
27 1S68 AMP 2.40964
28 3BP1 GUN 2.41379
29 5I35 ANP 2.43902
30 6C1S EFV 2.43902
31 3WO0 ALA 2.43902
32 3WO0 ADP 2.43902
33 4OYA 1VE 2.43902
34 3UG4 AHR 2.43902
35 3ZXR P3S 2.43902
36 3ZXR IQ1 2.43902
37 5M90 JIF 2.43902
38 2IF8 ADP 2.47934
39 5C4L SIS 2.49221
40 5C4L 4XR 2.49221
41 4CSD MFU 2.57353
42 4P25 FUC GAL NAG FUC 2.64901
43 4GN8 ASO 2.67559
44 6C74 PC 2.7027
45 5MRH Q9Z 2.71003
46 4U98 ACP 2.71003
47 2QK4 ATP 2.71003
48 2YRX AMP 2.71003
49 4X3R 686 2.71003
50 4K37 SAM 2.71003
51 4D52 GXL 2.85714
52 4D52 GIV 2.85714
53 4D4U FUC GAL NAG 2.85714
54 5C1P ADP 2.94118
55 5C1P DAL DAL 2.94118
56 3VOT ADP 2.98103
57 3V4S ATP 2.98103
58 2GQR ADP 2.98103
59 3V4S ADP 2.98103
60 5W75 SUC 2.98103
61 1SLT NDG GAL 2.98507
62 3E7S AT2 3.01624
63 4NZN ANP 3.0303
64 4NZN 2OU 3.0303
65 1M0W ANP 3.05499
66 5USZ SKE 3.11419
67 1GSA ADP 3.16456
68 1VKF CIT 3.19149
69 5T96 79J 3.21637
70 1I7L ATP 3.23625
71 1XDN ATP 3.2491
72 2IO8 ADP 3.25203
73 1HFU NAG NDG 3.25203
74 2BMB PMM 3.25203
75 2GPT TLA 3.25203
76 4C2G ALA ALA ALA ALA 3.25203
77 3C8F MT2 3.26531
78 3FSY SCA 3.31325
79 3PAK MAN 3.37838
80 5NM7 GLY 3.38346
81 4IMO PWZ 3.40909
82 2PUL ACP 3.52304
83 2VQD AP2 3.52304
84 2PNC CLU 3.52304
85 4R78 AMP 3.55987
86 3QH2 3NM 3.61991
87 1W6P NDG GAL 3.73134
88 3TTM PUT 3.75723
89 1I7E IBS 3.77358
90 1E4E ADP 3.79009
91 1CKM GTP 3.79404
92 1CKN GTP 3.79404
93 5TT6 ATP 3.79404
94 4C5N PXL 3.98551
95 4C5N ACP 3.98551
96 1ZX5 LFR 4
97 5EQY 5RA 4.06504
98 3BOF HCS 4.06504
99 1Q8A HCS 4.06504
100 3X01 AMP 4.07125
101 5COU ATP 4.11765
102 1OFZ FUC 4.16667
103 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
104 4NFE BEN 4.21941
105 1NE6 SP1 4.24028
106 4IAW LIZ 4.25532
107 2Q7D ANP 4.33526
108 5YK1 ANP 4.33604
109 4KVL PLM 4.33604
110 5OES ADP 4.33604
111 5HV7 RBL 4.3578
112 4WOV 3SM 4.4164
113 3I0O ADP 4.42478
114 4OUC 5ID 4.48179
115 6G34 5ID 4.48179
116 1OBD ATP 4.57516
117 6CGD AKN 4.59016
118 6CGD GNP 4.59016
119 4GLW 0XT 4.59016
120 3ETH ATP 4.60705
121 1F52 ADP 4.60705
122 1VBH PEP 4.60705
123 1QXA GLY GLY GLY 4.60705
124 5VZ0 ADP 4.60705
125 1JG3 ADN 4.68085
126 5YBL AKG 4.77707
127 1PK8 ATP 4.87805
128 3KAL ADP 4.87805
129 1T36 ADP 4.87805
130 5C8W PCG 4.8951
131 3VPC ADP 4.96454
132 1P6O HPY 4.96894
133 3VPD ANP 4.98221
134 2CDO GAL AAL GAL AAL GAL AAL 5
135 1CBK ROI 5
136 2QX0 PH2 5.03145
137 3RE4 TO1 5.03876
138 3G08 FEE 5.05051
139 2DTJ THR 5.05618
140 3AB4 THR 5.05618
141 5MW8 ATP 5.14905
142 3ZJX BOG 5.19031
143 4J51 N75 5.21472
144 4CS9 AMP 5.29101
145 3COW 52H 5.31561
146 6E8I PTR 5.32544
147 3PN1 IVH 5.34591
148 5DZT AMP 5.42005
149 4XMF HSM 5.43478
150 1Z2P I3S 5.55556
151 1Z2P ACP 5.55556
152 4CC6 L5Y 5.66038
153 4RF7 ARG 5.69106
154 4CQB MLI 5.69106
155 1HFE CYS 5.69106
156 5O0J 8BR 5.73951
157 1MJT ITU 5.76369
158 1AUX AGS 5.78778
159 1ONI BEZ 5.7971
160 5IH1 GDP 5.96026
161 5IH1 6BQ 5.96026
162 1A78 TDG 5.97015
163 3CF6 SP1 5.98802
164 4I94 ANP 6
165 3HAV ATP 6.02007
166 2HGS ADP 6.11814
167 3AKK ADP 6.15385
168 3WG3 A2G GAL NAG FUC 6.17978
169 4LH7 1X8 6.19195
170 1IOW PHY 6.20915
171 1IOW ADP 6.20915
172 4O1P ANP 6.23306
173 4CYI ATP 6.23306
174 3ORQ ADP 6.23306
175 5CKW ANP 6.23306
176 3TY5 ADP 6.23306
177 3TY5 ATP 6.23306
178 4FE2 ADP 6.27451
179 4MNS 2AX 6.28931
180 2BKK ADP 6.43939
181 3TM0 B31 6.46388
182 3TM0 ANP 6.46388
183 5AE9 OKO 6.50407
184 6EZ6 C5Z 6.50407
185 1Q19 SSC 6.50407
186 5OLK DTP 6.51163
187 3UYW TAU 6.54206
188 6E2B PT7 6.57895
189 1KJ8 ATP 6.77507
190 1KJ8 GAR 6.77507
191 6FL8 ADP 7.04607
192 6FL8 TIY 7.04607
193 3UDZ ADP 7.04607
194 3O5N BR0 7.14286
195 2JIG PD2 7.14286
196 6DW2 HD4 7.173
197 6FFK D7Z 7.18954
198 4GYI ADP 7.31707
199 5BRP PNG 7.31707
200 5DXT 5H5 7.58808
201 5FI4 5XV 7.58808
202 1VRP IOM 7.58808
203 2GQS ADP 7.59494
204 2GQS C2R 7.59494
205 5LXT ACP 7.69231
206 3OF1 CMP 7.72358
207 1SWG BTN 7.8125
208 3DNT ATP 7.85908
209 4IX4 ADP 8
210 3TDV GDP 8.16993
211 4XYM A12 8.26087
212 4XZ3 ACP 8.26087
213 4OAV ACP 8.67209
214 5FIT AP2 8.84354
215 5NEA 8V8 8.84615
216 4WW7 AMP 9.09091
217 4HZO COA 9.1195
218 2YMZ LAT 9.23077
219 4G17 0VN 9.39394
220 2YW2 ATP 9.4851
221 4AZW ATP 10.0271
222 3ZO7 K6H 10.6383
223 4JCA CIT 10.7784
224 2V58 LZJ 10.8401
225 1TZD ADP 10.9091
226 2QQC AG2 11.3208
227 1ZTH ADP 11.6279
228 1ZP9 ATP 11.6279
229 6AC9 ANP 11.9241
230 4Q5H ANP 12.069
231 1TQP ATP 12.4113
232 4O4F ATP 12.9032
233 4O4F IHP 12.9032
234 6BFN DL1 13.1579
235 3UIM ANP 13.1902
236 5K2M ADP 13.2075
237 3VHE 42Q 13.3705
238 5M06 ADP 13.4058
239 1RGE 2GP 13.5417
240 3PP0 03Q 13.6095
241 3Q60 ATP 13.8211
242 5DMZ ADP 13.9726
243 6MJ7 ARG 14.5455
244 5VX9 FUC GAL NAG GAL BGC 14.9068
245 4Y85 499 15.0602
246 3LXN MI1 15.0943
247 1W2D ADP 15.0943
248 1W2D 4IP 15.0943
249 4GJ3 0XP 15.894
250 2X2M X2M 15.9236
251 5WNL STU 16.0819
252 3PVW QRX 16.2162
253 2JDR L20 16.6667
254 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 16.6667
255 3KMW ATP 17.0543
256 4LRJ ANP 17.7515
257 2PZI AXX 17.8862
258 4ZS4 ATP 17.9153
259 3GNI ATP 18.6992
260 4PNI KQQ 18.9702
261 4FL3 ANP 19.2412
262 4L9I 8PR 19.246
263 5UKL SIX 19.3548
264 4IDT T28 19.6629
265 1VJY 460 19.7832
266 3PDT ADP 20
267 6GZD LCI 20.3252
268 5T8O 76Z 20.3438
269 2DT9 THR 20.3593
270 5VC5 96M 20.7612
271 2XOM GAL GAL GAL 21.0526
272 4XH0 ADP 21.9512
273 2BOS GLA GAL GLC 22.0588
274 2BOS GLA GAL 22.0588
275 4EUU BX7 22.5705
276 4CLI 5P8 22.9358
277 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 23.6842
278 5QIN J2V 23.7342
279 4OTH DRN 24.0469
280 4U44 3D9 24.3976
281 4BTK DTQ 24.6291
282 4P5Z Q7M 24.6537
283 4Y0X ADP 24.8
284 2J7T 274 25.1656
285 3C1X CKK 25.2033
286 3VRY B43 25.4743
287 6ES0 BW8 25.552
288 2CSN CKI 25.5892
289 6C0T EE4 25.6484
290 6GWR FEW 25.7143
291 5MJA 7O3 25.9016
292 4Y93 746 26.0163
293 4OH4 ANP 26.1261
294 5LPZ ADP 26.2048
295 4NFN 2KC 26.2136
296 3MVH WFE 26.6082
297 4ASE AV9 26.6289
298 3VPB ADP 26.7857
299 1Y57 MPZ 26.8293
300 2H8H H8H 26.8293
301 3V8S 0HD 27.1003
302 4E93 GUI 27.1003
303 4UAL 3FV 27.1003
304 4F9C 0SX 27.1468
305 6C8X BVR 27.2727
306 2R5T ANP 27.6423
307 5LI9 ACP 27.7143
308 2XVD AS6 27.8146
309 3KRL KRL 28.0597
310 3LQV ADE 28.2051
311 2OO8 RAJ 28.3912
312 5HCY 60D 28.3988
313 4FF8 14S 28.483
314 1JPA ANP 28.5256
315 4PZ6 GMP 28.5714
316 5LI1 ANP 28.8136
317 3TKI S25 29.1022
318 2HY0 306 29.1925
319 5LPB ADP 29.3919
320 3H9R TAK 29.3939
321 5TO8 7FM 29.4326
322 5EOB 5QQ 29.4671
323 4X7Q 3YR 29.4872
324 5HVJ ANP 29.5238
325 4K33 ACP 29.5385
326 2Y6O 1N1 29.5533
327 2PVF ACP 29.6407
328 4AG8 AXI 29.7468
329 5JFS 6K0 29.8701
330 3FHR P4O 30.0595
331 3HMO STU 30.117
332 4BHN BH9 30.2395
333 4YMJ 4EJ 30.2632
334 4WB7 ATP 30.3523
335 5DRB 5FJ 30.5842
336 3TXO 07U 30.5949
337 6BXI ANP 30.6306
338 4QMN DB8 30.6452
339 3LXK MI1 30.8869
340 5AX9 4KT 31.1688
341 6F3G CJN 31.1864
342 3GGF GVD 31.2292
343 4E1Z 0MX 31.2715
344 1BYG STU 31.295
345 3RI1 3RH 31.3099
346 5UR1 YY9 31.5113
347 5UIU 8CG 31.5789
348 3NW7 LGV 31.5961
349 5NKB 8ZT 31.6993
350 6GQM F8H 31.7073
351 2QCS ANP 31.7143
352 3FHI ANP 31.7143
353 1RE8 BD2 31.7143
354 3IDB ANP 31.7143
355 6GIN IR2 31.8937
356 3SLS ANP 31.9079
357 6FYL 3NG 31.9559
358 6CQF F97 31.9865
359 4AT3 LTI 32.107
360 1XJD STU 32.1739
361 4WB6 ATP 32.2857
362 4LI4 AMP 32.3529
363 4YZN 4K5 32.4042
364 1K3A ACP 32.4415
365 5JKG 6LF 32.4759
366 3PLS ANP 32.5503
367 5N87 N66 32.5879
368 5VCV 1N1 32.7974
369 2GU8 796 32.9377
370 4RFM 3P6 33.0827
371 3ORK AGS 33.119
372 5KO1 6UY 33.2155
373 5U6C 7YS 33.3333
374 4U0I 0LI 33.3333
375 1U59 STU 33.4495
376 4M69 ANP 33.5463
377 4USF 6UI 33.5526
378 3SXS PP2 33.5821
379 1OPK P16 33.8753
380 4JR7 GNP 33.8753
381 5DH3 5BS 33.8753
382 2OFV 242 33.935
383 6E2O S0L 34.2373
384 6CMJ F6J 34.2679
385 4A4X JUP 34.4086
386 4NW6 2NS 34.6749
387 3G5D 1N1 34.965
388 5CEO 50D 35
389 4I6H 1C8 35.0649
390 5FBN 5WF 35.4244
391 4WNP 3RJ 35.5401
392 2HK5 1BM 35.5556
393 4YZC STU 35.7724
394 4CSV STI 36
395 2YAB AMP 36.0111
396 4N70 2HX 36.2805
397 2QLU ADE 36.3057
398 4Y8D 49J 36.3636
399 5Y80 IRE 36.3636
400 6CZ3 FLJ 36.7424
401 2A19 ANP 36.9718
402 3C0G 3AM 37.1274
403 5EH0 5NW 37.2093
404 3DAK ANP 37.2414
405 5OKT 9XK 37.5796
406 2ZV2 609 37.5839
407 2Z7R STU 37.6947
408 5DBX ANP 37.8049
409 4EWH T77 37.8182
410 3CY2 MB9 37.8981
411 3ALN ANP 37.9205
412 2RIO ADP 37.9404
413 3GQI ACP 38.0368
414 3AQV TAK 38.0435
415 5W4W 9WG 38.0665
416 4KBA 1QM 38.0665
417 5OMY 9YE 38.1074
418 3HZT J60 38.7534
419 3BZ3 YAM 38.7681
420 2WQN ADP 39.0323
421 5HES 032 39.0879
422 2WU6 DKI 39.2954
423 3FC2 IBI 39.403
424 4CRL C1I 39.4089
425 3IGO ANP 39.8374
426 2V7O DRN 39.881
427 2WEL K88 40.0612
428 3M2W L8I 40.1338
429 5UPK ANP 40.1734
430 5H2U 1N1 40.4494
431 5A6N U7E 40.636
432 4ONA UW1 40.9214
433 1PHK ATP 40.9396
434 3E8N ATP 41.0557
435 3E8N VRA 41.0557
436 5Y86 HRM 41.4634
437 5IH9 6BF 41.4925
438 3SRV S19 41.5162
439 2PVN P63 42.0455
440 4F4P 0SB 42.1245
441 5ZTN CUR 42.2764
442 3RWP ABQ 42.4437
443 5LVP ATP 42.4437
444 4BFM ANP 42.515
445 4FG8 ATP 42.5397
446 4C2V YJA 43.1579
447 6A1G 9OL 43.3333
448 3ZRM ZRM 43.3604
449 2VN9 GVD 43.5216
450 2JLD AG1 43.6314
451 4G31 0WH 43.8127
452 4XV1 904 43.8356
453 4C2W ANP 44.086
454 4NST ADP 44.1595
455 3PE2 E1B 44.2136
456 2VZ6 FEF 44.4089
457 2YAK OSV 44.5614
458 3KN5 ANP 44.9231
459 5EFQ ADP 44.9568
460 5X8I SQZ 45.3757
461 4L3L 5FI 45.3947
462 3EKK GS2 45.4545
463 5WO4 B7V 45.4545
464 6C7Y ADP 45.4545
465 1IR3 ANP 45.4545
466 3BU5 ATP 45.4545
467 4OCJ NDG 45.4545
468 4OCV ANP 45.4545
469 5IM3 DTP 45.4545
470 5TDF ADP 45.4545
471 4RDL FUC GAL NDG FUC 45.4545
472 4GID 0GH 45.4545
473 3F7Z 34O 45.7143
474 4CQE CQE 46.0432
475 4IJP 1EH 46.0894
476 4KS7 X4Z 46.2329
477 6G33 5ID 46.3127
478 5L8L ADP 46.3158
479 5G1X ADP 46.3158
480 4TWP AXI 46.4945
481 2XK9 XK9 46.5839
482 5ODT ADP 46.6431
483 5LXM ADP 46.6431
484 4NM5 ADP 46.8835
485 6FYV 3NG 46.8843
486 5EYK 5U5 47.1014
487 5DEY 59T 47.138
488 1Q8Y ADP 47.1545
489 1Q8Y ADE 47.1545
490 5YF9 NIO 47.1976
491 5XVG 8FX 47.4403
492 5JZJ AN2 47.4747
493 3GC0 AMP 47.7204
494 5EW9 5VC 48.3395
495 2WEI VGG 48.4321
496 3E5A VX6 49.2537
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