Receptor
PDB id Resolution Class Description Source Keywords
3jpv 2.35 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A PYRROLO[2,A ]CARBAZOLE LIGAND HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 PYRROLO[23-A]CARBSTRUCTURAL GENOMICS CONSORTIUM SGC ALTERNATIVE INITIATIONBINDING CELL MEMBRANE MANGANESE MEMBRANE METAL-BINDINGNUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENESERINE/THREONINE-PROTEIN KINASE TRANSFERASE TRANSFERASE -TRANSFERASE INHIBITOR COMPLEX
Ref.: SYNTHESIS, KINASE INHIBITORY POTENCIES, AND IN VITR ANTIPROLIFERATIVE EVALUATION OF NEW PIM KINASE INHI J.MED.CHEM. V. 52 6369 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DR A:313;
Valid;
none;
ic50 = 0.12 uM
234.253 C15 H10 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CY2 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND II HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1DR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1DR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1DR; Similar ligands found: 458
No: Ligand Similarity coefficient
1 LUM 0.9641
2 LFN 0.9554
3 ZSP 0.9522
4 H4B 0.9501
5 PRL 0.9483
6 NRA 0.9457
7 1V3 0.9449
8 EQU 0.9447
9 6FB 0.9436
10 AP6 0.9413
11 2J1 0.9409
12 2WU 0.9401
13 Q0K 0.9393
14 0NJ 0.9387
15 IDZ 0.9382
16 DX2 0.9368
17 CUE 0.9367
18 S98 0.9364
19 YZ9 0.9353
20 HRD 0.9352
21 A05 0.9347
22 PIQ 0.9342
23 HRM 0.9339
24 EST 0.9323
25 BGU 0.9316
26 S60 0.9313
27 9KZ 0.9312
28 GEN 0.9307
29 S0D 0.9305
30 FQX 0.9304
31 CR4 0.9295
32 BMZ 0.9294
33 F40 0.9291
34 0SY 0.9290
35 5OR 0.9286
36 II4 0.9283
37 2QU 0.9272
38 EES 0.9270
39 5V7 0.9267
40 ZRK 0.9255
41 CX6 0.9255
42 K7H 0.9245
43 IQZ 0.9243
44 1V4 0.9242
45 OLU 0.9239
46 18E 0.9237
47 J3Z 0.9235
48 8SK 0.9233
49 LR8 0.9226
50 0UL 0.9222
51 120 0.9218
52 5E5 0.9217
53 MR4 0.9217
54 CNI 0.9214
55 MR6 0.9210
56 JRO 0.9208
57 5VU 0.9207
58 28A 0.9204
59 BIO 0.9201
60 SDN 0.9200
61 A6W 0.9197
62 121 0.9191
63 801 0.9191
64 5TY 0.9179
65 9CE 0.9171
66 397 0.9170
67 H75 0.9168
68 LIG 0.9168
69 ITE 0.9164
70 Z21 0.9163
71 VUP 0.9161
72 WLH 0.9158
73 5TT 0.9151
74 7FU 0.9147
75 0FR 0.9140
76 AJG 0.9138
77 6VW 0.9137
78 NDD 0.9136
79 JCZ 0.9135
80 5NN 0.9131
81 20D 0.9131
82 DNQ 0.9128
83 ZTW 0.9128
84 EMO 0.9126
85 6P3 0.9126
86 2PK 0.9125
87 RHN 0.9125
88 4CN 0.9124
89 P4L 0.9123
90 JF8 0.9122
91 DX7 0.9122
92 0DF 0.9120
93 RGK 0.9114
94 124 0.9114
95 ANC 0.9110
96 WG8 0.9110
97 6QF 0.9109
98 2PV 0.9109
99 5AD 0.9107
100 YE6 0.9106
101 E1K 0.9103
102 QIV 0.9103
103 1V1 0.9100
104 NEU 0.9100
105 5SJ 0.9095
106 X48 0.9093
107 4AU 0.9089
108 Y3L 0.9087
109 9TF 0.9086
110 L2K 0.9086
111 A73 0.9084
112 P4T 0.9082
113 FYR 0.9077
114 2GQ 0.9076
115 CHQ 0.9076
116 5SD 0.9067
117 HNT 0.9066
118 ZRL 0.9065
119 N91 0.9064
120 122 0.9063
121 EAE 0.9058
122 DHT 0.9053
123 VC3 0.9052
124 MR5 0.9051
125 DPT 0.9050
126 1EL 0.9048
127 6TJ 0.9046
128 2P3 0.9046
129 NKI 0.9044
130 X2M 0.9040
131 DFL 0.9040
132 17M 0.9038
133 6BK 0.9034
134 272 0.9033
135 R18 0.9033
136 YE7 0.9030
137 1EB 0.9030
138 G2V 0.9028
139 47V 0.9023
140 1XS 0.9022
141 LL1 0.9021
142 BP7 0.9020
143 AJ1 0.9020
144 ANF 0.9019
145 TCR 0.9013
146 KF5 0.9012
147 HBI 0.9012
148 3VX 0.9011
149 DXK 0.9011
150 DRG 0.9010
151 3VS 0.9010
152 N0Z 0.9008
153 BHS 0.9004
154 THA 0.9002
155 344 0.8998
156 E3X 0.8998
157 AQN 0.8997
158 XCG 0.8994
159 CDJ 0.8993
160 6H2 0.8991
161 SZ5 0.8990
162 2D2 0.8988
163 5WT 0.8987
164 RSV 0.8987
165 W8L 0.8985
166 62D 0.8984
167 4HG 0.8982
168 NQ8 0.8982
169 6ZE 0.8980
170 AA 0.8979
171 IXM 0.8977
172 3J8 0.8975
173 697 0.8974
174 FHV 0.8974
175 7G2 0.8974
176 AN3 0.8971
177 5XL 0.8971
178 WV7 0.8970
179 39Z 0.8967
180 363 0.8965
181 DX8 0.8963
182 3F4 0.8960
183 4HB 0.8960
184 A9B 0.8960
185 H2W 0.8960
186 TES 0.8959
187 68A 0.8959
188 ASD 0.8957
189 4AB 0.8953
190 J38 0.8953
191 LC1 0.8951
192 6DQ 0.8951
193 25F 0.8950
194 92O 0.8950
195 MBT 0.8947
196 8M5 0.8945
197 TMG 0.8944
198 OQC 0.8944
199 JBZ 0.8943
200 CZ0 0.8942
201 UAY 0.8940
202 57D 0.8939
203 WA1 0.8937
204 M83 0.8935
205 ESZ 0.8935
206 27M 0.8934
207 AOM 0.8931
208 A63 0.8931
209 1V8 0.8931
210 NEO 0.8930
211 7EH 0.8929
212 3WL 0.8929
213 ESR 0.8927
214 BA5 0.8927
215 4I8 0.8922
216 3GX 0.8921
217 3VQ 0.8921
218 AO 0.8920
219 WS7 0.8917
220 NIF 0.8913
221 AOX 0.8913
222 A5Q 0.8912
223 H2B 0.8912
224 8D6 0.8909
225 OA4 0.8907
226 ADL 0.8903
227 3R4 0.8902
228 ZHA 0.8902
229 JTA 0.8902
230 AZN 0.8901
231 833 0.8900
232 2K8 0.8900
233 9JT 0.8898
234 338 0.8897
235 M3F 0.8894
236 X0U 0.8893
237 GNV 0.8892
238 4UM 0.8890
239 3D1 0.8888
240 EZL 0.8888
241 KLV 0.8886
242 BRY 0.8886
243 ANB 0.8885
244 B56 0.8884
245 XYP XYP 0.8884
246 JAH 0.8884
247 78Y 0.8883
248 4FF 0.8882
249 8MO 0.8881
250 IIH 0.8880
251 C4E 0.8880
252 KU1 0.8880
253 BPY 0.8876
254 E9L 0.8875
255 041 0.8875
256 WS6 0.8873
257 79X 0.8872
258 3D8 0.8870
259 1YL 0.8870
260 V1T 0.8868
261 M3W 0.8864
262 DT7 0.8863
263 5GV 0.8862
264 3Y7 0.8860
265 U14 0.8859
266 3QV 0.8859
267 2JX 0.8858
268 802 0.8858
269 KLS 0.8858
270 B21 0.8853
271 AGI 0.8851
272 TID 0.8850
273 TXQ 0.8849
274 UN9 0.8848
275 UNJ 0.8846
276 3ZB 0.8844
277 GNM 0.8843
278 U13 0.8843
279 F18 0.8842
280 19E 0.8835
281 HHS 0.8833
282 AMR 0.8832
283 HH6 0.8830
284 6SD 0.8829
285 L03 0.8828
286 4BY 0.8827
287 9UL 0.8826
288 ZZA 0.8825
289 245 0.8824
290 JMG 0.8823
291 EI1 0.8823
292 QNM 0.8821
293 1ZC 0.8820
294 LR2 0.8818
295 BBP 0.8814
296 1UZ 0.8814
297 4BL 0.8813
298 STR 0.8812
299 7FZ 0.8811
300 1FL 0.8810
301 27F 0.8810
302 3L1 0.8809
303 B1J 0.8808
304 BIK 0.8805
305 VT3 0.8805
306 ODK 0.8803
307 26C 0.8802
308 OTA 0.8797
309 4ZF 0.8795
310 6KT 0.8793
311 HBO 0.8793
312 7MW 0.8791
313 NAG 0.8791
314 FZM 0.8790
315 PLO 0.8785
316 6FX 0.8784
317 RDT 0.8783
318 O9T 0.8783
319 JWS 0.8783
320 K44 0.8780
321 KP2 0.8780
322 6JM 0.8780
323 KLE 0.8779
324 9OF 0.8778
325 O9Z 0.8776
326 XYS XYS 0.8771
327 A8D 0.8770
328 LI7 0.8768
329 2MQ 0.8762
330 A5H 0.8760
331 E6Q 0.8760
332 97K 0.8760
333 08C 0.8760
334 T21 0.8759
335 NYJ 0.8758
336 1HN 0.8757
337 2QV 0.8756
338 AND 0.8755
339 LU2 0.8755
340 B61 0.8753
341 ADN 0.8753
342 657 0.8751
343 38E 0.8750
344 6ZW 0.8750
345 3UG 0.8748
346 BBY 0.8747
347 8V8 0.8746
348 GJP 0.8745
349 537 0.8743
350 3Q0 0.8743
351 XYS XYP 0.8742
352 DNA 0.8741
353 1OT 0.8737
354 GVY 0.8737
355 Q9T 0.8730
356 J1K 0.8727
357 7G0 0.8727
358 AJY 0.8724
359 BX4 0.8723
360 PQM 0.8723
361 NAR 0.8722
362 2QC 0.8720
363 A7H 0.8718
364 F02 0.8717
365 1VK 0.8717
366 PK3 0.8715
367 3MI 0.8713
368 5B2 0.8713
369 DY9 0.8712
370 FF2 0.8710
371 FNT 0.8710
372 4RU 0.8709
373 1HP 0.8708
374 OPA 0.8706
375 GO2 0.8701
376 549 0.8700
377 5S9 0.8700
378 C0V 0.8699
379 4GU 0.8697
380 JY4 0.8696
381 AOI 0.8693
382 K25 0.8692
383 COL 0.8691
384 NOM 0.8690
385 MFR 0.8689
386 ESJ 0.8688
387 JGB 0.8683
388 15Q 0.8680
389 D9Z 0.8678
390 AOY 0.8675
391 NPS 0.8675
392 Z3R 0.8670
393 789 0.8670
394 334 0.8667
395 IA2 0.8666
396 907 0.8665
397 5M2 0.8662
398 8XL 0.8661
399 0LA 0.8661
400 1V0 0.8659
401 JP2 0.8659
402 4NR 0.8656
403 HFT 0.8656
404 BSU 0.8654
405 HWB 0.8654
406 H5B 0.8651
407 91F 0.8650
408 ESL 0.8649
409 5ER 0.8649
410 NPX 0.8649
411 SJK 0.8648
412 SQM 0.8648
413 BIH 0.8647
414 QUE 0.8646
415 BPU 0.8643
416 1UR 0.8639
417 MT6 0.8635
418 2AN 0.8634
419 FMQ 0.8624
420 VM1 0.8622
421 E1T 0.8621
422 4FC 0.8621
423 MD6 0.8620
424 GNG 0.8620
425 KMP 0.8620
426 DT9 0.8620
427 5GT 0.8616
428 AXX 0.8615
429 MXD 0.8614
430 KMY 0.8610
431 5WW 0.8609
432 RKV 0.8606
433 SWX 0.8600
434 4G2 0.8600
435 0K7 0.8600
436 THM 0.8598
437 PH2 0.8597
438 GNJ 0.8591
439 CL9 0.8590
440 H70 0.8587
441 JG8 0.8586
442 V2Z 0.8582
443 1AJ 0.8580
444 609 0.8579
445 PEY 0.8579
446 GW3 0.8577
447 39R 0.8574
448 4FE 0.8572
449 51Y 0.8570
450 S0E 0.8562
451 MJW 0.8562
452 IDD 0.8560
453 7EL 0.8560
454 244 0.8552
455 2FX 0.8551
456 TIY 0.8547
457 QBP 0.8542
458 OAL 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CY2; Ligand: MB9; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BPM 529 35.9223
2 2BPM 529 35.9223
3 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 37.8981
4 2JDR L20 37.8981
5 2GU8 796 40.1274
6 2JLD AG1 40.4459
7 2JLD AG1 40.4459
8 2JLD AG1 40.4459
9 2JLD AG1 40.4459
10 5IZF 6J9 AZ1 DAR ACA DAR NH2 44.2675
APoc FAQ
Feedback