Receptor
PDB id Resolution Class Description Source Keywords
6HRY 1.84 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH COMPOUND 3 (BDM72719) MYCOBACTERIUM TUBERCULOSIS H37RV 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
GOE B:301;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
193.246 C10 H15 N3 O CCCNC...
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: GOE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GOE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GOE; Similar ligands found: 402
No: Ligand Similarity coefficient
1 KLS 0.9421
2 EGR 0.9399
3 27K 0.9369
4 FHV 0.9369
5 L15 0.9304
6 0XR 0.9299
7 5TT 0.9275
8 D8Q 0.9272
9 HL6 0.9272
10 CXH 0.9250
11 3D3 0.9248
12 ZHA 0.9238
13 H4E 0.9238
14 RA7 0.9222
15 6Q3 0.9221
16 G30 0.9208
17 0NX 0.9208
18 795 0.9208
19 SRO 0.9204
20 MD6 0.9193
21 KMY 0.9188
22 S0D 0.9179
23 3VX 0.9176
24 3N0 0.9172
25 3XH 0.9168
26 YIP 0.9161
27 N9M 0.9160
28 NK5 0.9159
29 E35 0.9153
30 QIV 0.9152
31 XDE 0.9150
32 ALE 0.9150
33 2FX 0.9147
34 C9E 0.9147
35 D2G 0.9145
36 FCD 0.9143
37 G14 0.9139
38 DHC 0.9137
39 J6W 0.9133
40 ONZ 0.9132
41 C9M 0.9128
42 JXZ 0.9124
43 RCV 0.9111
44 D3G 0.9105
45 1XS 0.9104
46 JAH 0.9103
47 YE6 0.9097
48 8YH 0.9094
49 GVI 0.9094
50 ZEA 0.9092
51 AES 0.9090
52 7KE 0.9086
53 HRM 0.9084
54 PUE 0.9084
55 A6Z 0.9082
56 4ZF 0.9081
57 FER 0.9075
58 JMG 0.9073
59 FF2 0.9069
60 ZZA 0.9062
61 Y3L 0.9060
62 EEK 0.9059
63 P80 0.9058
64 SWX 0.9058
65 ITE 0.9055
66 S7D 0.9054
67 OLU 0.9053
68 6L6 0.9051
69 M4N 0.9043
70 3VQ 0.9040
71 ODK 0.9033
72 N91 0.9032
73 CIY 0.9025
74 ZYC 0.9015
75 GO2 0.9014
76 55D 0.9010
77 2WU 0.9007
78 J1K 0.9005
79 1ZC 0.9003
80 7ZC 0.9002
81 BDI 0.9002
82 8CC 0.8999
83 N7I 0.8998
84 ZIP 0.8996
85 D1G 0.8995
86 1QP 0.8995
87 4XF 0.8991
88 TJM 0.8985
89 QME 0.8984
90 1FE 0.8983
91 JPQ 0.8982
92 BVA 0.8982
93 GO8 0.8976
94 ZRK 0.8975
95 5VU 0.8974
96 9NB 0.8974
97 S98 0.8971
98 SJK 0.8970
99 AJG 0.8968
100 HNT 0.8963
101 5ER 0.8960
102 60L 0.8958
103 PBN 0.8955
104 JCZ 0.8954
105 XCG 0.8949
106 1EB 0.8947
107 A9B 0.8946
108 4UM 0.8943
109 S0A 0.8942
110 4V2 0.8939
111 LZ5 0.8937
112 PPY 0.8937
113 PRL 0.8936
114 5C1 0.8934
115 6N4 0.8932
116 STX 0.8931
117 7MX 0.8930
118 36M 0.8926
119 BX4 0.8920
120 3C5 0.8920
121 7O4 0.8919
122 A5H 0.8918
123 1Q2 0.8915
124 6P3 0.8915
125 OA1 0.8915
126 4BX 0.8914
127 JXK 0.8911
128 0SY 0.8910
129 S7S 0.8910
130 KLV 0.8909
131 K7H 0.8907
132 8V8 0.8907
133 AC2 0.8906
134 9BF 0.8900
135 N4E 0.8899
136 HC4 0.8898
137 6HO 0.8897
138 EYJ 0.8896
139 9LI 0.8893
140 KLE 0.8887
141 WA1 0.8887
142 PW5 0.8886
143 XI7 0.8886
144 ARG 0.8886
145 PH2 0.8884
146 BSU 0.8884
147 LR8 0.8882
148 GB5 0.8882
149 52F 0.8880
150 HX4 0.8880
151 E7R 0.8874
152 XEN 0.8873
153 BZJ 0.8873
154 EV3 0.8873
155 YE7 0.8872
156 A98 0.8870
157 C2Y 0.8869
158 7MW 0.8868
159 E7S 0.8866
160 5F8 0.8866
161 WA2 0.8865
162 U13 0.8864
163 4CN 0.8863
164 E3X 0.8863
165 1HR 0.8862
166 92G 0.8859
167 SX2 0.8857
168 1Q1 0.8855
169 2QC 0.8855
170 VXX 0.8855
171 EV2 0.8855
172 DVK 0.8854
173 3VS 0.8852
174 4LW 0.8849
175 L03 0.8845
176 IJ6 0.8843
177 1PS 0.8840
178 IAC 0.8840
179 IOP 0.8840
180 B21 0.8838
181 7FU 0.8836
182 FBC 0.8834
183 FZM 0.8834
184 F18 0.8833
185 N8Y 0.8831
186 TXW 0.8830
187 HRD 0.8828
188 5H6 0.8827
189 GJK 0.8823
190 0UL 0.8821
191 OQC 0.8819
192 BGU 0.8819
193 F4K 0.8818
194 S60 0.8813
195 2PK 0.8813
196 6FB 0.8813
197 2P3 0.8811
198 4VY 0.8810
199 28A 0.8808
200 BQ2 0.8805
201 RZH 0.8805
202 J38 0.8803
203 SY4 0.8803
204 HL4 0.8802
205 FY8 0.8801
206 0K7 0.8801
207 5WT 0.8801
208 80G 0.8794
209 JXW 0.8794
210 JYT 0.8793
211 TSS 0.8792
212 NFZ 0.8790
213 YZ9 0.8790
214 H4B 0.8789
215 47V 0.8787
216 P1J 0.8785
217 14W 0.8783
218 HQJ 0.8782
219 4FE 0.8781
220 AMR 0.8781
221 KYN 0.8780
222 EN1 0.8779
223 245 0.8779
224 PQM 0.8778
225 AWE 0.8778
226 5SJ 0.8777
227 6SD 0.8775
228 A7H 0.8775
229 72D 0.8772
230 0LO 0.8772
231 5WK 0.8772
232 1A5 0.8771
233 0FR 0.8770
234 Q5M 0.8769
235 1A7 0.8769
236 ERZ 0.8768
237 4HB 0.8766
238 30G 0.8765
239 3ZB 0.8763
240 363 0.8762
241 X0U 0.8762
242 DAH 0.8760
243 8W9 0.8758
244 R20 0.8758
245 5FL 0.8755
246 MR6 0.8751
247 GNR 0.8751
248 2JX 0.8748
249 BIO 0.8748
250 5WN 0.8748
251 N1E 0.8747
252 BZE 0.8747
253 613 0.8745
254 4BY 0.8744
255 LSQ 0.8743
256 AJ1 0.8743
257 4FC 0.8742
258 C53 0.8738
259 RE4 0.8738
260 II4 0.8737
261 I2E 0.8736
262 H2B 0.8735
263 NKI 0.8735
264 M6Z 0.8733
265 GHQ 0.8732
266 M78 0.8732
267 MUX 0.8731
268 7PJ 0.8730
269 M01 0.8728
270 RSV 0.8728
271 7EH 0.8728
272 BB4 0.8726
273 2LY 0.8726
274 XDK 0.8726
275 TCR 0.8725
276 S8G 0.8723
277 4VS 0.8723
278 HBI 0.8723
279 9UL 0.8722
280 9R5 0.8722
281 EWG 0.8718
282 36Y 0.8717
283 JGB 0.8717
284 ZME 0.8712
285 K3D 0.8711
286 NAL 0.8710
287 IJ1 0.8709
288 A63 0.8709
289 CSN 0.8708
290 NOT 0.8707
291 6DH 0.8707
292 2LW 0.8704
293 0FK 0.8702
294 92P 0.8701
295 MMS 0.8700
296 NPA 0.8700
297 LO1 0.8700
298 5F5 0.8699
299 4Z3 0.8697
300 ZE7 0.8697
301 JYW 0.8697
302 TIA 0.8697
303 JF5 0.8694
304 HHR 0.8693
305 VC3 0.8692
306 SYE 0.8692
307 5TU 0.8690
308 72G 0.8689
309 UFO 0.8688
310 397 0.8687
311 IQQ 0.8685
312 L5V 0.8685
313 5O6 0.8684
314 3H2 0.8681
315 MLZ 0.8680
316 ZYQ 0.8679
317 L5D 0.8678
318 PTB 0.8677
319 ET0 0.8676
320 CPZ 0.8676
321 3W3 0.8676
322 STV 0.8675
323 MSR 0.8674
324 MKN 0.8674
325 Q4G 0.8674
326 28B 0.8671
327 28N 0.8670
328 0LH 0.8669
329 BK9 0.8669
330 4I8 0.8668
331 5LA 0.8667
332 BCU 0.8667
333 N2I 0.8667
334 0ON 0.8666
335 F31 0.8665
336 ZTW 0.8664
337 3W6 0.8661
338 OHJ 0.8658
339 4AB 0.8657
340 GGB 0.8656
341 XRS 0.8656
342 XOG 0.8655
343 DAR 0.8655
344 ZEZ 0.8651
345 FXH 0.8651
346 F02 0.8647
347 ZSP 0.8646
348 SNV 0.8643
349 BXS 0.8643
350 IMI 0.8641
351 THM 0.8640
352 X0T 0.8640
353 2K8 0.8635
354 WSD 0.8633
355 SQV 0.8632
356 2J3 0.8632
357 ONR 0.8632
358 UKV 0.8631
359 NNR 0.8631
360 8Y7 0.8631
361 N18 0.8625
362 A73 0.8623
363 4YZ 0.8621
364 27F 0.8620
365 CT0 0.8619
366 6TZ 0.8619
367 N0Z 0.8617
368 JF1 0.8616
369 K80 0.8613
370 ZYV 0.8613
371 HDI 0.8611
372 N9J 0.8610
373 ENW 0.8607
374 0F9 0.8603
375 1V1 0.8602
376 64C 0.8600
377 6H2 0.8597
378 9ZE 0.8595
379 4Z9 0.8595
380 CCV 0.8593
381 1UZ 0.8591
382 GLY GLY GLY 0.8588
383 EYV 0.8586
384 HRG 0.8582
385 39O 0.8579
386 22T 0.8571
387 TIZ 0.8568
388 PPN 0.8561
389 A29 0.8557
390 9KZ 0.8554
391 5OR 0.8551
392 BTQ 0.8543
393 JYK 0.8543
394 ESI 0.8540
395 C82 0.8539
396 SNU 0.8531
397 20D 0.8526
398 3CX 0.8525
399 ML1 0.8524
400 A7Q 0.8523
401 25F 0.8523
402 S7G 0.8519
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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