Receptor
PDB id Resolution Class Description Source Keywords
6HS0 1.45 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH COMPOUND 5 (BDM71847) MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) HELIX-TURN-HELIX TETR-FAMILY COMPLEX INHIBITOR DRUG DESITUBERCULOSIS ETHIONAMIDE DNA BINDING PROTEIN
Ref.: A FRAGMENT-BASED APPROACH TOWARDS THE DISCOVERY OF N-SUBSTITUTED TROPINONES AS INHIBITORS OF MYCOBACTE TUBERCULOSIS TRANSCRIPTIONAL REGULATOR ETHR2. EUR J MED CHEM V. 167 426 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GNW A:301;
B:301;
 Valid;
Valid;
 none;
none;
 ic50 = 0.00000001 M
210.703 C11 H15 Cl N2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HS2 1.87 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH COMPOUND 31 (BDM76150) MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) HELIX-TURN-HELIX TETR-FAMILY COMPLEX INHIBITOR DRUG DESITUBERCULOSIS ETHIONAMIDE DNA BINDING PROTEIN
Ref.: A FRAGMENT-BASED APPROACH TOWARDS THE DISCOVERY OF N-SUBSTITUTED TROPINONES AS INHIBITORS OF MYCOBACTE TUBERCULOSIS TRANSCRIPTIONAL REGULATOR ETHR2. EUR J MED CHEM V. 167 426 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GNW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GNW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GNW; Similar ligands found: 523
No: Ligand Similarity coefficient
1 54F 0.9634
2 0OO 0.9547
3 9W5 0.9541
4 TZM 0.9505
5 3QO 0.9485
6 SOJ 0.9466
7 531 0.9466
8 LL2 0.9448
9 BZQ 0.9439
10 11X 0.9418
11 RE4 0.9410
12 536 0.9401
13 3VW 0.9400
14 7VY 0.9397
15 LJ4 0.9390
16 848 0.9385
17 AOY 0.9383
18 DAH 0.9380
19 C0H 0.9368
20 EXG 0.9352
21 HX8 0.9344
22 A51 0.9338
23 1BN 0.9338
24 R9G 0.9333
25 F63 0.9330
26 4FP 0.9326
27 YIP 0.9313
28 EQW 0.9311
29 A7Q 0.9306
30 0OL 0.9303
31 7R4 0.9299
32 3IP 0.9296
33 6J5 0.9295
34 9X3 0.9295
35 7ZL 0.9283
36 SB9 0.9278
37 N9J 0.9276
38 OJD 0.9275
39 TMG 0.9274
40 S0F 0.9258
41 IYR 0.9255
42 PHE 0.9241
43 FPL 0.9238
44 OA1 0.9236
45 HXY 0.9229
46 6C5 0.9224
47 2J5 0.9222
48 TOH 0.9221
49 MMS 0.9219
50 MJW 0.9218
51 C82 0.9211
52 MJ5 0.9206
53 PIR 0.9205
54 CUQ 0.9205
55 NFA 0.9199
56 3D8 0.9198
57 GZ2 0.9197
58 WCU 0.9195
59 1YO 0.9194
60 XI7 0.9187
61 6HO 0.9176
62 M6H 0.9174
63 TYR 0.9173
64 CH8 0.9172
65 0OP 0.9172
66 XQI 0.9162
67 33S 0.9161
68 MUK 0.9161
69 CBE 0.9161
70 TPM 0.9159
71 HHV 0.9158
72 9PL 0.9157
73 RK4 0.9155
74 S7D 0.9154
75 TH4 0.9150
76 HFA 0.9149
77 VJJ 0.9143
78 M5E 0.9139
79 AX4 0.9135
80 0FR 0.9135
81 DPN 0.9135
82 ENO 0.9134
83 LSQ 0.9131
84 C4E 0.9129
85 XDK 0.9129
86 TRP 0.9125
87 1ZC 0.9123
88 XCG 0.9123
89 4WF 0.9119
90 TCC 0.9109
91 N2Y 0.9108
92 C53 0.9106
93 PPY 0.9101
94 UKV 0.9096
95 68B 0.9095
96 PW1 0.9089
97 A4V 0.9088
98 12R 0.9085
99 KLS 0.9082
100 22F 0.9080
101 YIE 0.9079
102 YOF 0.9079
103 BDJ 0.9078
104 47V 0.9077
105 SB7 0.9077
106 92G 0.9077
107 H35 0.9068
108 QTV 0.9065
109 X48 0.9063
110 HLP 0.9061
111 BNL 0.9054
112 FHC 0.9052
113 P2L 0.9051
114 50C 0.9047
115 6Q3 0.9046
116 P80 0.9045
117 BZE 0.9042
118 CUT 0.9041
119 CMU 0.9040
120 A8K 0.9038
121 0NX 0.9036
122 XRS 0.9036
123 DTY 0.9036
124 P93 0.9036
125 50Q 0.9030
126 EAT 0.9023
127 FNA 0.9022
128 DCN 0.9021
129 A6H 0.9019
130 2D2 0.9018
131 14W 0.9018
132 EYV 0.9017
133 LVP 0.9016
134 S7V 0.9016
135 PFF 0.9015
136 EMU 0.9013
137 0QV 0.9011
138 J4K 0.9009
139 6C9 0.9004
140 56D 0.9004
141 HX4 0.9003
142 BPY 0.9002
143 A18 0.9001
144 Z70 0.9001
145 0QW 0.9000
146 IM4 0.9000
147 C6Z 0.9000
148 EQA 0.8998
149 GGB 0.8998
150 1VK 0.8998
151 EN1 0.8990
152 ERZ 0.8990
153 ALE 0.8990
154 5TO 0.8987
155 CTE 0.8986
156 HJH 0.8985
157 0A9 0.8984
158 7VP 0.8983
159 GXG 0.8982
160 YE6 0.8981
161 TJM 0.8979
162 P58 0.8978
163 TCL 0.8977
164 E9S 0.8976
165 TYC 0.8974
166 6MW 0.8971
167 GXD 0.8971
168 KPV 0.8970
169 NNH 0.8968
170 2PK 0.8967
171 23N 0.8967
172 MPV 0.8966
173 9VQ 0.8966
174 QUS 0.8966
175 OOG 0.8964
176 4BF 0.8958
177 IQQ 0.8958
178 G14 0.8955
179 2PV 0.8954
180 HO6 0.8952
181 CUH 0.8952
182 J0Z 0.8951
183 8OB 0.8950
184 8OE 0.8950
185 2MR 0.8950
186 AX5 0.8949
187 DA3 0.8948
188 CC5 0.8948
189 K80 0.8947
190 CWD 0.8946
191 H48 0.8945
192 RCV 0.8945
193 ZMG 0.8945
194 PO6 0.8943
195 DTR 0.8942
196 HNK 0.8940
197 JF5 0.8940
198 HNL 0.8939
199 6HN 0.8939
200 XRX 0.8939
201 KYN 0.8937
202 LZ5 0.8936
203 6NZ 0.8935
204 0OY 0.8935
205 4Z9 0.8935
206 API 0.8933
207 M2E 0.8931
208 8CV 0.8928
209 B41 0.8927
210 3EB 0.8927
211 4GU 0.8926
212 J9Y 0.8926
213 B3U 0.8925
214 4Z1 0.8925
215 MXD 0.8922
216 BRH 0.8921
217 2LT 0.8921
218 4ZD 0.8920
219 6J9 0.8918
220 HIC 0.8916
221 N1Y 0.8916
222 6L6 0.8915
223 AHL 0.8914
224 LTN 0.8913
225 FK8 0.8912
226 HSX 0.8912
227 3IL 0.8911
228 HF2 0.8911
229 2P3 0.8909
230 XIZ 0.8907
231 B5A 0.8907
232 CTN 0.8906
233 TYE 0.8906
234 FWD 0.8904
235 ARG 0.8903
236 E1P 0.8903
237 HCI 0.8902
238 PBA 0.8902
239 D4G 0.8901
240 TLM 0.8901
241 D3G 0.8900
242 M02 0.8899
243 SX3 0.8898
244 9B3 0.8895
245 K7M 0.8890
246 4MP 0.8886
247 B40 0.8885
248 D1Y 0.8882
249 7PJ 0.8882
250 CLU 0.8881
251 IWD 0.8877
252 PLP 0.8876
253 XIF XYP 0.8876
254 DBE 0.8873
255 S2P 0.8872
256 2UD 0.8870
257 1PS 0.8869
258 4OG 0.8867
259 363 0.8866
260 BC3 0.8865
261 MH5 0.8864
262 4EU 0.8863
263 WVV 0.8862
264 JZA 0.8862
265 AUV 0.8861
266 TR7 0.8860
267 XYP XIF 0.8860
268 DUR 0.8857
269 0ON 0.8854
270 ABF 0.8853
271 SLY 0.8853
272 4LV 0.8851
273 QH3 0.8850
274 1KN 0.8850
275 492 0.8847
276 FB4 0.8844
277 28A 0.8844
278 9FH 0.8843
279 2UB 0.8842
280 4FF 0.8842
281 BWD 0.8841
282 BVS 0.8840
283 833 0.8840
284 78U 0.8840
285 HNH 0.8840
286 L5D 0.8837
287 HL4 0.8836
288 EYJ 0.8836
289 22L 0.8835
290 3GZ 0.8834
291 R7T 0.8833
292 R9J 0.8831
293 DCZ 0.8831
294 PUE 0.8831
295 9UL 0.8831
296 DIR 0.8831
297 R9V 0.8826
298 THM 0.8824
299 PZX 0.8823
300 1HR 0.8823
301 FMQ 0.8823
302 DI6 0.8821
303 GT4 0.8821
304 E9P 0.8820
305 HL6 0.8817
306 HIS 0.8817
307 BZM 0.8816
308 1A7 0.8816
309 4TB 0.8815
310 7O4 0.8814
311 TI7 0.8812
312 DBS 0.8811
313 PHI 0.8811
314 ZZU 0.8810
315 3W1 0.8808
316 HPP 0.8808
317 HWD 0.8806
318 ONZ 0.8805
319 AOT 0.8804
320 BSA 0.8804
321 96Z 0.8803
322 PLR 0.8803
323 ZIQ 0.8801
324 1L5 0.8801
325 S46 0.8799
326 AHC 0.8798
327 2DL 0.8797
328 SHI 0.8795
329 3YP 0.8792
330 M01 0.8792
331 7UZ 0.8791
332 CK1 0.8791
333 S8P 0.8790
334 MP5 0.8790
335 TZP 0.8789
336 5SP 0.8788
337 5VU 0.8788
338 GZV 0.8788
339 RA7 0.8787
340 3C4 0.8784
341 GLR 0.8782
342 FUZ 0.8780
343 4LW 0.8778
344 AZY 0.8777
345 NK5 0.8776
346 0A1 0.8776
347 2B4 0.8776
348 GO8 0.8776
349 Q9Z 0.8775
350 G8V 0.8773
351 URI 0.8773
352 3N1 0.8773
353 NCT 0.8773
354 LR2 0.8771
355 5PV 0.8771
356 MES 0.8771
357 36M 0.8770
358 G30 0.8769
359 4BX 0.8766
360 XYP XDN 0.8765
361 2JX 0.8764
362 9JH 0.8764
363 PBN 0.8763
364 DXG 0.8760
365 S0D 0.8760
366 AHN 0.8757
367 D2G 0.8757
368 A3M 0.8755
369 3B4 0.8755
370 I2E 0.8752
371 27K 0.8751
372 9JT 0.8751
373 3AK 0.8751
374 2NP 0.8751
375 3XH 0.8750
376 CK2 0.8749
377 JA3 0.8748
378 FC2 0.8747
379 TIH 0.8745
380 79W 0.8745
381 NIY 0.8743
382 IOP 0.8742
383 F90 0.8741
384 SZ7 0.8740
385 PPT 0.8739
386 LR8 0.8738
387 3H2 0.8737
388 KWB 0.8736
389 ZEZ 0.8736
390 ZZA 0.8734
391 3IB 0.8732
392 N1E 0.8731
393 S7A 0.8731
394 AAN 0.8729
395 XYS XYS 0.8728
396 69K 0.8727
397 4AU 0.8727
398 KDG 0.8726
399 ISA 0.8722
400 EYY 0.8721
401 9BF 0.8721
402 3VQ 0.8719
403 263 0.8718
404 SQV 0.8718
405 3CR 0.8716
406 XIL 0.8715
407 S0W 0.8715
408 F06 0.8715
409 P7Y 0.8714
410 ODK 0.8714
411 XDL XYP 0.8714
412 TB8 0.8713
413 XDN XYP 0.8712
414 HVE 0.8709
415 RP5 0.8709
416 FCD 0.8707
417 THU 0.8706
418 DE7 0.8701
419 5AE 0.8700
420 61M 0.8699
421 7Y3 0.8698
422 PQT 0.8698
423 DAR 0.8694
424 T03 0.8694
425 ITW 0.8693
426 MD6 0.8691
427 SV4 0.8690
428 F16 0.8689
429 TIA 0.8689
430 LL1 0.8688
431 X6P 0.8687
432 PAU 0.8686
433 IPO 0.8686
434 EXR 0.8682
435 9FG 0.8681
436 4G2 0.8681
437 1OH 0.8680
438 6FG 0.8679
439 A5P 0.8678
440 W29 0.8678
441 C0W 0.8677
442 GAE 0.8676
443 S7G 0.8676
444 ISC 0.8675
445 RVE 0.8674
446 DX5 0.8673
447 CX5 0.8671
448 94X 0.8671
449 RP3 0.8671
450 O45 0.8671
451 4CF 0.8669
452 7OD 0.8669
453 QTS 0.8668
454 ZEA 0.8668
455 FY8 0.8667
456 Q06 0.8663
457 7QS 0.8663
458 CW6 0.8660
459 A08 0.8660
460 D1G 0.8660
461 5WN 0.8656
462 ZYC 0.8656
463 GVA 0.8654
464 SX2 0.8653
465 NAL 0.8652
466 PH3 0.8652
467 PRO GLY 0.8649
468 DE3 0.8648
469 JGB 0.8645
470 CIR 0.8641
471 IC9 0.8640
472 GLY GLY GLY 0.8639
473 PTB 0.8637
474 Q04 0.8636
475 A7K 0.8636
476 3D1 0.8635
477 TOM 0.8633
478 GRQ 0.8631
479 NOS 0.8630
480 5C1 0.8625
481 DED 0.8624
482 7ZO 0.8624
483 TU0 0.8623
484 2L1 0.8621
485 BZS 0.8621
486 C9M 0.8620
487 N7I 0.8619
488 64Z 0.8616
489 LI4 0.8616
490 URO 0.8615
491 FT2 0.8612
492 11C 0.8611
493 38E 0.8610
494 MPP 0.8607
495 ILO 0.8607
496 650 0.8605
497 0XR 0.8604
498 KF5 0.8599
499 JPQ 0.8597
500 VIO 0.8594
501 FT3 0.8594
502 FCW 0.8593
503 DLT 0.8592
504 KLE 0.8587
505 27M 0.8586
506 8D6 0.8585
507 G6P 0.8585
508 5JT 0.8583
509 JGY 0.8578
510 WT2 0.8577
511 TLG 0.8572
512 1ER 0.8569
513 8CC 0.8569
514 1X4 0.8564
515 5RP 0.8564
516 K48 0.8561
517 6C8 0.8558
518 BNF 0.8553
519 QUB 0.8547
520 5AV 0.8547
521 ID8 0.8540
522 RGP 0.8535
523 3SU 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HS2; Ligand: GNZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6hs2.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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