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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:401;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:551;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MB9 A:501;
Valid;
none;
ic50 = 60 nM
328.796 C17 H17 Cl N4 O Cn1c2...
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 117 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 = 1.5 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 91 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 = 1.5 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 60 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 = 1.5 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MB9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MB9 1 1
2 7CP 0.428571 0.876923
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: 399
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3CL7 HYN 1.2987
2 4IRX INS 1.68919
3 4CYI ATP 1.91083
4 4NZN ANP 1.91083
5 4NZN 2OU 1.91083
6 2V58 LZJ 1.91083
7 2IF8 ADP 1.91083
8 2HGS ADP 1.91083
9 4PTX BGC 1.91083
10 1AUX AGS 1.92926
11 4RDL FUC GAL NDG FUC 1.94805
12 1OIJ AKG 1.99336
13 3LHS SF8 2.02703
14 5WBF LAC 2.22222
15 3UDZ ADP 2.2293
16 3ORQ ADP 2.2293
17 3TY5 ADP 2.2293
18 3TY5 ATP 2.2293
19 3X01 AMP 2.2293
20 5J32 IPM 2.2293
21 1OBD ATP 2.28758
22 4GLW 0XT 2.29508
23 1PK8 ATP 2.36967
24 4ZGP ADP 2.38908
25 1P6O HPY 2.48447
26 5CGE 51F 2.52708
27 5COU ATP 2.54777
28 2VPQ ANP 2.54777
29 4IP7 FLC 2.54777
30 2YW2 ATP 2.54777
31 3WO0 ALA 2.54777
32 3WO0 ADP 2.54777
33 1I7L ATP 2.589
34 2ATJ BHO 2.5974
35 3TM0 B31 2.6616
36 3TM0 ANP 2.6616
37 1GYM MYG 2.68456
38 3PAK MAN 2.7027
39 2AQX ATP 2.76817
40 3VPD ANP 2.84698
41 2PUL ACP 2.86624
42 1E4E ADP 2.86624
43 1EHI ADP 2.86624
44 5DZT AMP 2.86624
45 1IOW ADP 2.94118
46 1IOW PHY 2.94118
47 2ET1 GLV 2.98507
48 3SCH TB6 3.0303
49 3OJI PYV 3.1746
50 2PYW ADP 3.18471
51 2QF7 AGS 3.18471
52 5OES ADP 3.18471
53 2UV4 AMP 3.28947
54 4CCW VKC 3.34448
55 5WSY 7UC 3.46821
56 1ZP9 ATP 3.48837
57 1ZTH ADP 3.48837
58 3TII ANP 3.50318
59 1HFU NAG NDG 3.50318
60 3VOT ADP 3.50318
61 5EXK 5AD 3.50318
62 3B6R CRN 3.50318
63 5WXU FLC 3.50318
64 2QK4 ATP 3.53982
65 4B1L FRU 3.63636
66 4OCJ NDG 3.82166
67 3KAL ADP 3.82166
68 2BMB PMM 3.82166
69 3ETH ATP 3.82166
70 2VQD AP2 3.82166
71 4CIB 7UZ 3.82166
72 3KAL HGS 3.82166
73 3AB4 THR 3.93258
74 1S68 AMP 4.01606
75 6FL8 TIY 4.14013
76 6FL8 ADP 4.14013
77 5AE9 OKO 4.14013
78 4OCV ANP 4.14013
79 3HQP OXL 4.14013
80 6EZ6 C5Z 4.14013
81 6F9G PUT 4.14013
82 1ZDQ MSM 4.14013
83 4CQB MLI 4.14013
84 3K5I ADP 4.14013
85 3V4S ATP 4.14013
86 2GQR ADP 4.21941
87 5C1P ADP 4.24837
88 5C1P DAL DAL 4.24837
89 3VPC ADP 4.25532
90 4PZ6 GMP 4.4586
91 1GSA ADP 4.4586
92 2R7K ACP 4.4586
93 2R7K AMZ 4.4586
94 3PN1 IVH 4.4586
95 5IGI GMP 4.65116
96 5IGI ZIT 4.65116
97 3HAV ATP 4.68227
98 3SHR CMP 4.68227
99 1RV1 IMZ 4.70588
100 3SJK LYS PRO VAL LEU ARG THR ALA 4.73684
101 4CC6 L5Y 4.77707
102 4GYI ADP 4.77707
103 1CKM GTP 4.77707
104 1NJJ GET 4.77707
105 4YZ5 SLT 4.77707
106 4ZS4 ATP 4.88599
107 5IH1 GDP 4.96689
108 5IH1 6BQ 4.96689
109 1IA9 ANP 5
110 4PU5 ANP 5.09554
111 5TDF ADP 5.09554
112 2YRX AMP 5.09978
113 4R78 AMP 5.17799
114 3VPB ADP 5.35714
115 5MW8 ATP 5.41401
116 2Q7D ANP 5.41401
117 5VZ0 ADP 5.41401
118 1XDN ATP 5.41516
119 3PDT ADP 5.45455
120 1TQP ATP 5.67376
121 5C4L 4XR 5.73248
122 5C4L SIS 5.73248
123 1CKN GTP 5.73248
124 4O4F IHP 6.04839
125 4O4F ATP 6.04839
126 4LH7 1X8 6.05096
127 1M0W ANP 6.05096
128 5FXD H7Y 6.05096
129 5A7Y SAH 6.08974
130 3EXS 5RP 6.33484
131 4U98 ACP 6.36943
132 4WW7 AMP 6.51341
133 1I06 TZL 6.66667
134 3DNT ATP 6.6879
135 5WS9 OXL 6.6879
136 5C8W PCG 6.99301
137 5MY8 RXZ 7.00637
138 3W0O HY0 7.00637
139 3W0O ADP 7.00637
140 4UWH JXM 7.00637
141 3I0O ADP 7.00637
142 1EXF GLY 7.02479
143 3OCP CMP 7.19424
144 5YW5 ADE 7.26257
145 1OS7 AKG 7.42049
146 5ZCT ANP 7.51634
147 1OW4 2AN 7.75194
148 3PNA CMP 7.79221
149 5XQW 8EU 7.8341
150 5TT6 ATP 7.86802
151 1T36 ADP 7.96178
152 6AR9 3L4 8.08823
153 4FE2 ADP 8.23529
154 5DXT 5H5 8.28025
155 2CFM AMP 8.28025
156 5FI4 5XV 8.28025
157 5FCF GLY GLY GLY 8.28025
158 3WVR AMP 8.59873
159 4DFU QUE 8.59873
160 1CBK ROI 8.75
161 3KDJ A8S 8.91089
162 3UN3 G16 8.9172
163 5EQY 5RA 9.23567
164 2OVD DAO 9.34066
165 4Q5H ANP 9.77011
166 5GZ9 ANP 9.83607
167 4OAV ACP 9.87261
168 2BKK ADP 10.0592
169 3TTM PUT 10.5096
170 4AZW ATP 10.6157
171 5SXS NIZ 11.1465
172 6C1S EFV 11.465
173 2E40 LGC 11.7834
174 3TDV GDP 12.4183
175 2QLU ADE 13.0573
176 3H9R TAK 13.0573
177 5CKW ANP 13.3758
178 1VJY 460 13.5314
179 6GIN IR2 13.6213
180 5KBE IPH 15.2838
181 4O1P ANP 15.6051
182 1TZD ADP 18.1818
183 3KMW ATP 18.8192
184 5K2M ADP 18.8679
185 6DWI HD4 18.8841
186 6GWR FEW 19.4268
187 5QIN J2V 19.7452
188 1W2D 4IP 20
189 1W2D ADP 20
190 2XN3 ID8 20
191 5USZ SKE 20.0692
192 4Y85 499 20.7006
193 5C03 AGS 20.7006
194 4WOV 3SM 20.7006
195 5VC5 96M 21.1073
196 4YZC STU 21.6561
197 4AT3 LTI 21.7391
198 1Y57 MPZ 22.293
199 2H8H H8H 22.293
200 2X2M X2M 22.6115
201 3GQI ACP 22.9299
202 4K33 ACP 22.9299
203 3RI1 3RH 23.0032
204 5UR1 YY9 23.4727
205 2XVD AS6 23.5099
206 3LXN MI1 23.8854
207 3G5D 1N1 24.4755
208 4IX4 ADP 24.5223
209 4E1Z 0MX 24.7423
210 4GJ3 0XP 24.8344
211 6CGD AKN 24.918
212 6CGD GNP 24.918
213 4YMJ 4EJ 25
214 3SLS ANP 25.3289
215 4AG8 AXI 25.7962
216 4ASE AV9 25.7962
217 4IDT T28 26.1146
218 4XH0 ADP 26.1146
219 3ALN ANP 26.4331
220 5CEO 50D 26.6667
221 5T8O 76Z 26.7516
222 3VHE 42Q 26.7516
223 2CSN CKI 26.936
224 3VRY B43 27.0701
225 5WO4 B7V 28.1457
226 3LQV ADE 28.2051
227 2F57 23D 28.3439
228 5I35 ANP 28.5714
229 4XZ3 ACP 28.5714
230 1U6R IOM 28.5714
231 1VRP IOM 28.5714
232 4CCK OGA 28.5714
233 4XYM A12 28.5714
234 6GQM F8H 28.6624
235 5AWM ANP 29.6178
236 6C7Y ADP 29.7203
237 4AUA 4AU 29.9674
238 5LI1 ANP 30.5732
239 5LI9 ACP 30.5732
240 3GC0 AMP 30.5732
241 4DC2 ADE 30.5732
242 4H3Q ANP 30.8917
243 3TTI KBI 30.8917
244 4H3P ANP 30.8917
245 4WHZ 3NL 30.8917
246 3PTG 932 30.8917
247 5BVE 4VG 31.2102
248 2WU6 DKI 31.2102
249 1BYG STU 31.295
250 2HK5 1BM 31.4815
251 6A1G 9OL 31.5287
252 3PVW QRX 31.5287
253 3UIM ANP 31.5287
254 5UKL SIX 31.5287
255 5HQ0 LZ9 31.7881
256 6GU6 1QK 31.7881
257 4FL3 ANP 31.8471
258 2B9H ADP 31.8471
259 2B9I ADP 31.8471
260 4BTK DTQ 31.8471
261 2B9J ADP 31.8471
262 3GC8 B45 31.8471
263 1CM8 ANP 31.8471
264 5WNL STU 32.1656
265 2B9F ADP 32.1656
266 5LXT ACP 32.1678
267 5X8I SQZ 32.4841
268 4QTB 38Z 32.4841
269 5LPZ ADP 32.4841
270 6G33 5ID 32.4841
271 5EKO N17 32.4841
272 5HCY 60D 32.8025
273 4NST AF3 32.8025
274 6FYV 3NG 32.8025
275 4NST ADP 32.8025
276 4CRL C1I 33.121
277 2F2U M77 33.121
278 5EOB 5QQ 33.121
279 3C1X CKK 33.121
280 1OUK 084 33.758
281 5JFS 6K0 33.7662
282 4AU8 Z3R 33.7838
283 6FYL 3NG 34.0764
284 5EFQ ADP 34.0764
285 3O0G 3O0 34.2466
286 1UNH IXM 34.2466
287 4E93 GUI 34.3949
288 3FC2 IBI 34.3949
289 1U5R ATP 34.3949
290 4UXL 5P8 34.3949
291 5TA6 79D 34.3949
292 5LPB ADP 34.4595
293 6ES0 BW8 34.7134
294 4CLI 5P8 35.0318
295 3LXK MI1 35.0318
296 1V0O INR 35.0694
297 5Y86 HRM 35.7143
298 5JKG 6LF 35.7143
299 3PP0 03Q 35.7143
300 1Z2P I3S 35.7143
301 1Z2P ACP 35.7143
302 2IO8 ADP 35.7143
303 3JQB DX6 35.7143
304 3LXI CAM 35.7143
305 4CM9 YGL 35.7143
306 2BPM 529 35.9223
307 5U6C 7YS 35.9873
308 4FF8 14S 35.9873
309 3SRV S19 36.1011
310 6E2O S0L 36.2712
311 1IR3 ANP 36.2745
312 4CFU 2WC 36.3036
313 4LOO SB4 36.3057
314 6GUE FB8 36.4238
315 5HES 032 36.4821
316 4BCQ TJF 36.5448
317 4BCM T7Z 36.5448
318 3BU5 ATP 36.6013
319 2PVF ACP 36.6242
320 4F4P 0SB 36.63
321 4BCN T9N 36.6667
322 3EKK GS2 36.8078
323 3TXO 07U 36.9427
324 5LMK 6ZK 37.037
325 2XMY CDK 37.2483
326 1PHK ATP 37.2483
327 5NKB 8ZT 37.2549
328 5JGA 6KC 37.2611
329 4Y93 746 37.2611
330 3NW7 LGV 37.4593
331 1OPK P16 37.5796
332 5DBX ANP 37.5796
333 4UX9 ANP 37.8981
334 4IZY 1J2 37.8981
335 3PLS ANP 37.9195
336 1K3A ACP 38.1271
337 2V7O DRN 38.2166
338 4P5Z Q7M 38.2166
339 3KRL KRL 38.2166
340 4U0I 0LI 38.4127
341 3E7O 35F 38.535
342 2WEL K88 38.8535
343 5MJA 7O3 39.0164
344 1XJD STU 39.172
345 1JPA ANP 39.7436
346 3IGO ANP 39.8089
347 2Y6O 1N1 39.8625
348 4KBA 1QM 39.8792
349 1U59 STU 40.0697
350 2GU8 796 40.1274
351 3F7Z 34O 40.1274
352 3ZRM ZRM 40.1274
353 5N87 N66 40.2556
354 4I6H 1C8 40.2597
355 2JLD AG1 40.4459
356 4NM5 ADP 40.4459
357 3HMO STU 40.4459
358 2A19 ANP 40.493
359 2VN9 GVD 40.5316
360 4EWH T77 40.7273
361 4WB6 ATP 40.7643
362 4WB7 ATP 40.7643
363 4WNK 453 40.7643
364 1ZY5 ANP 40.9241
365 6CMJ F6J 41.0828
366 2VZ6 FEF 41.2141
367 5H2U 1N1 41.573
368 6CZ3 FLJ 41.6667
369 4OTH DRN 41.7197
370 4FG8 ATP 41.7197
371 5OKT 9XK 41.7197
372 4PNI KQQ 42.0382
373 4L9I 8PR 42.0382
374 5TO8 7FM 42.5532
375 6C0T EE4 42.6752
376 4QMN DB8 42.8571
377 3E8N ATP 42.8571
378 3E8N VRA 42.8571
379 5YK1 ANP 42.8571
380 5IM3 DTP 42.8571
381 4L77 CNL 42.8571
382 3SXS PP2 42.9104
383 4CSV STI 43.2727
384 1RE8 BD2 43.3121
385 3IDB ANP 43.3121
386 2QCS ANP 43.3121
387 3FHI ANP 43.3121
388 2OFV 242 43.3213
389 2WEI VGG 43.554
390 4TWP AXI 43.9114
391 5FBN 5WF 43.9114
392 4BHN BH9 43.949
393 2ZV2 609 43.9597
394 3BZ3 YAM 44.2029
395 4RFM 3P6 44.3609
396 1O9U ADZ 44.4444
397 3HZT J60 45.2229
398 4ONA UW1 45.8599
399 5EH0 5NW 47.2868
400 5ZTN CUR 50
401 3GNI ATP 50
402 5KO1 6UY 50
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