Receptor
PDB id Resolution Class Description Source Keywords
5DQE 2.18 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COM BROMO-FENAMIC ACID HOMO SAPIENS FLUFENAMATES HIPPO PATHWAY CANCER THERAPY TRANSCRIPTION
Ref.: TARGETING THE CENTRAL POCKET IN HUMAN TRANSCRIPTION TEAD AS A POTENTIAL CANCER THERAPEUTIC STRATEGY. STRUCTURE V. 23 2076 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5E4 A:501;
B:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
292.128 C13 H10 Br N O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UYC 1.66 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TEAD2 BOUND TO COMPOUND 2 HOMO SAPIENS TEAD YAP BINDING DOMAIN TRANSCRIPTION INHIBITOR PALMITOYLINHIBITOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: SMALL MOLECULE DYSREGULATION OF TEAD LIPIDATION IND DOMINANT-NEGATIVE INHIBITION OF HIPPO PATHWAY SIGNA CELL REP V. 31 07809 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6UYB Kd = 6.2 uM QSJ C20 H20 Cl N O4 Cc1cc(cc(c....
2 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
3 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
4 6UYC Kd = 229 nM QLV C15 H20 F2 N2 O3 S COc1c(cc(c....
5 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
6 6CDY - EY1 C20 H24 N4 O S c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 6UYB Kd = 6.2 uM QSJ C20 H20 Cl N O4 Cc1cc(cc(c....
3 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
4 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
5 6UYC Kd = 229 nM QLV C15 H20 F2 N2 O3 S COc1c(cc(c....
6 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
7 6CDY - EY1 C20 H24 N4 O S c1cc(ccc1C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5XJD Kd ~ 300 uM 87L C12 H11 N O2 c1ccc(cc1)....
2 6UYB Kd = 6.2 uM QSJ C20 H20 Cl N O4 Cc1cc(cc(c....
3 5DQ8 Kd = 73 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
4 5HGU - PLM C16 H32 O2 CCCCCCCCCC....
5 6UYC Kd = 229 nM QLV C15 H20 F2 N2 O3 S COc1c(cc(c....
6 5DQE - 5E4 C13 H10 Br N O2 c1ccc(c(c1....
7 6CDY - EY1 C20 H24 N4 O S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5E4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 5E4 1 1
2 EHO 0.612245 0.857143
3 FLF 0.578947 0.83871
4 17C 0.543478 0.75
5 CJZ 0.508772 0.794118
6 P2C 0.467742 0.692308
7 644 0.462963 0.705882
8 683 0.433333 0.727273
9 OFL 0.423729 0.787879
10 ID8 0.416667 0.8
11 TLF 0.403226 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 5E4; Similar ligands found: 426
No: Ligand Similarity coefficient
1 6J3 0.9628
2 AYS 0.9473
3 3B4 0.9454
4 AJD 0.9421
5 6PB 0.9408
6 2LX 0.9362
7 AKD 0.9321
8 WL3 0.9232
9 BNY 0.9230
10 A4G 0.9229
11 FNA 0.9226
12 SLY 0.9209
13 JMS 0.9198
14 5P3 0.9195
15 EZN 0.9191
16 3WJ 0.9182
17 P9I 0.9162
18 3AK 0.9162
19 DBQ 0.9154
20 C0H 0.9151
21 W29 0.9147
22 L21 0.9146
23 MXD 0.9142
24 FPL 0.9130
25 BQ5 0.9120
26 ELH 0.9119
27 ZYV 0.9107
28 CMU 0.9099
29 CH8 0.9091
30 4GU 0.9083
31 A4V 0.9083
32 B23 0.9083
33 ZYW 0.9081
34 AUY 0.9080
35 W8G 0.9074
36 145 0.9070
37 3WO 0.9067
38 3WN 0.9067
39 BZE 0.9066
40 12R 0.9065
41 M01 0.9063
42 3Y7 0.9060
43 S0I 0.9055
44 5JT 0.9054
45 7ZL 0.9054
46 B4O 0.9053
47 2GD 0.9051
48 TH4 0.9049
49 SRE 0.9048
50 FUZ 0.9047
51 6J9 0.9047
52 AX8 0.9044
53 KWB 0.9039
54 6EN 0.9034
55 IQQ 0.9033
56 BBY 0.9031
57 53X 0.9029
58 MJ5 0.9022
59 25O 0.9021
60 QZ8 0.9020
61 9F8 0.9016
62 PW1 0.9015
63 B4L 0.9014
64 TRP 0.9012
65 NFK 0.9009
66 JO8 0.9007
67 BIE 0.9004
68 ABJ 0.9000
69 HHV 0.8999
70 FC3 0.8997
71 O2Y 0.8995
72 OX2 0.8994
73 LI4 0.8993
74 XFE 0.8992
75 M3E 0.8989
76 2LT 0.8988
77 HO4 0.8988
78 56N 0.8987
79 A7K 0.8987
80 22L 0.8983
81 M02 0.8982
82 4F8 0.8980
83 XIF XYP 0.8979
84 ZME 0.8978
85 HA6 0.8976
86 BPY 0.8973
87 DNB 0.8967
88 9W5 0.8966
89 L5D 0.8966
90 5F1 0.8964
91 UN4 0.8957
92 EVO 0.8956
93 7VF 0.8953
94 BZM 0.8950
95 Q4G 0.8949
96 J47 0.8949
97 U98 0.8948
98 7L4 0.8942
99 EAJ 0.8941
100 IA2 0.8937
101 8UY 0.8935
102 IBC 0.8935
103 OSB 0.8928
104 43U 0.8926
105 P2L 0.8925
106 2KU 0.8925
107 1U7 0.8924
108 XYP XIF 0.8923
109 4A1 0.8918
110 Z16 0.8918
111 3D8 0.8917
112 MG7 0.8916
113 H35 0.8914
114 5AD 0.8913
115 DXK 0.8908
116 PCQ 0.8904
117 CMG 0.8904
118 A7M 0.8903
119 THM 0.8902
120 TCC 0.8902
121 QUB 0.8902
122 H70 0.8901
123 GN6 0.8900
124 MBP 0.8900
125 NCV 0.8900
126 5V7 0.8899
127 B21 0.8898
128 XZ8 0.8897
129 8OB 0.8897
130 LJ3 0.8892
131 AVX 0.8892
132 RVE 0.8889
133 CUT 0.8889
134 FHI 0.8888
135 NIY 0.8886
136 DTR 0.8885
137 MUK 0.8884
138 5I5 0.8882
139 Z15 0.8880
140 977 0.8876
141 AB3 0.8876
142 GMP 0.8873
143 8HH 0.8872
144 BY5 0.8872
145 SGV 0.8870
146 K3Y 0.8868
147 3IL 0.8866
148 TOM 0.8864
149 96Z 0.8862
150 NE2 0.8862
151 WOE 0.8862
152 9CE 0.8860
153 ADN 0.8859
154 78P 0.8858
155 L3L 0.8857
156 4K2 0.8855
157 Z57 0.8853
158 P4L 0.8852
159 2VQ 0.8852
160 67Y 0.8851
161 PBQ 0.8851
162 C4E 0.8851
163 28A 0.8849
164 TCL 0.8848
165 8OE 0.8847
166 CPW 0.8846
167 BGC OXZ 0.8845
168 6GP 0.8843
169 BZS 0.8843
170 PUR 0.8841
171 ARJ 0.8840
172 NOC 0.8840
173 5AV 0.8840
174 SQP 0.8838
175 AVA 0.8836
176 LL1 0.8833
177 ZEA 0.8833
178 B2T 0.8832
179 DCZ 0.8830
180 3RP 0.8830
181 5F8 0.8830
182 XYP AHR 0.8830
183 GAT 0.8827
184 RGG 0.8827
185 A1Y 0.8826
186 GNG 0.8824
187 DIF 0.8823
188 XEV 0.8822
189 XYP XDN 0.8821
190 9FN 0.8820
191 WCU 0.8819
192 AM1 0.8817
193 1ZC 0.8815
194 FMB 0.8814
195 Q5M 0.8812
196 TO1 0.8811
197 HVE 0.8810
198 4G2 0.8809
199 AD3 0.8806
200 5ID 0.8803
201 NE1 0.8801
202 A18 0.8801
203 XIL 0.8800
204 GLA BEZ 0.8799
205 KF5 0.8796
206 7NU 0.8795
207 ITW 0.8794
208 HO6 0.8794
209 3DT 0.8794
210 Z2T 0.8793
211 NW1 0.8793
212 2FA 0.8791
213 96R 0.8787
214 WVV 0.8787
215 4GP 0.8786
216 PVQ 0.8785
217 PVK 0.8785
218 7M5 0.8784
219 8P3 0.8784
220 ISX 0.8780
221 MUR 0.8780
222 5FL 0.8779
223 G6P 0.8779
224 JR2 0.8778
225 3WK 0.8778
226 CHQ 0.8778
227 CGW 0.8777
228 7I2 0.8777
229 6NZ 0.8777
230 TIZ 0.8776
231 5FD 0.8775
232 5NN 0.8773
233 ACE PHE 0.8772
234 LTN 0.8772
235 KCH 0.8772
236 5WM 0.8772
237 4E5 0.8770
238 55D 0.8767
239 28B 0.8766
240 RPP 0.8765
241 X29 0.8764
242 XDL XYP 0.8763
243 7M2 0.8762
244 H7S 0.8761
245 XYP XYP 0.8760
246 XDN XYP 0.8760
247 57D 0.8759
248 GPK 0.8759
249 C0W 0.8759
250 PMP 0.8758
251 AUV 0.8756
252 B2L 0.8754
253 PRH 0.8753
254 JNW 0.8751
255 CQW 0.8749
256 QC1 0.8749
257 3AD 0.8747
258 4Z9 0.8746
259 TOH 0.8746
260 15Q 0.8746
261 QKU 0.8745
262 2NJ 0.8743
263 GXD 0.8742
264 3GX 0.8742
265 B5A 0.8742
266 5WN 0.8742
267 HRX 0.8741
268 IMQ 0.8740
269 PLP 0.8738
270 PXP 0.8738
271 27M 0.8738
272 CC5 0.8737
273 TBN 0.8735
274 9BF 0.8735
275 1VQ 0.8735
276 54X 0.8731
277 1DA 0.8731
278 GPQ 0.8730
279 URI 0.8730
280 9PL 0.8728
281 2QU 0.8728
282 6ZW 0.8727
283 2GQ 0.8727
284 BDJ 0.8726
285 KYN 0.8725
286 IK1 0.8724
287 CBE 0.8724
288 BP3 0.8719
289 6QT 0.8718
290 9UL 0.8716
291 GPU 0.8716
292 50Q 0.8716
293 9JT 0.8714
294 0X2 0.8712
295 SNB 0.8712
296 F9W 0.8710
297 ZEZ 0.8710
298 DS8 0.8708
299 WLH 0.8707
300 3L1 0.8706
301 ZKW 0.8704
302 X0T 0.8703
303 ZRL 0.8703
304 NI9 0.8703
305 LLG 0.8701
306 G30 0.8699
307 XYA 0.8698
308 43S 0.8697
309 5N5 0.8697
310 AOJ 0.8696
311 CFK 0.8696
312 XDK 0.8696
313 XYP XYS 0.8696
314 RUG 0.8693
315 0OO 0.8692
316 F40 0.8691
317 ZIP 0.8690
318 DAH 0.8688
319 X6P 0.8687
320 NPL 0.8686
321 GXG 0.8685
322 IMK 0.8685
323 BZC 0.8684
324 3D1 0.8684
325 7GP 0.8683
326 6HP 0.8681
327 4FF 0.8680
328 CUH 0.8679
329 CDY 0.8678
330 NOS 0.8677
331 X11 0.8676
332 MHD GAL 0.8676
333 5P7 0.8676
334 MDR 0.8675
335 5CD 0.8672
336 WUB 0.8672
337 9E3 0.8670
338 LUR 0.8670
339 4L2 0.8669
340 0SY 0.8667
341 CG8 0.8666
342 4P8 0.8666
343 NTF 0.8666
344 IWH 0.8666
345 IMH 0.8664
346 XTS 0.8664
347 UA2 0.8662
348 OUB 0.8661
349 SOV 0.8661
350 EAT 0.8660
351 DK4 0.8659
352 MEX 0.8658
353 1BY 0.8657
354 F5C 0.8656
355 N1Y 0.8656
356 88R 0.8656
357 GI1 0.8654
358 TR4 0.8653
359 HPR 0.8652
360 MFR 0.8651
361 5OF 0.8651
362 X2M 0.8646
363 TQU 0.8645
364 ERZ 0.8644
365 EMU 0.8641
366 VAO 0.8641
367 KOM 0.8641
368 6GR 0.8640
369 2D2 0.8640
370 ZRK 0.8637
371 AZC 0.8636
372 X48 0.8635
373 5UD 0.8633
374 CTE 0.8633
375 NQH 0.8633
376 5AE 0.8630
377 BG6 0.8629
378 H4B 0.8628
379 EXG 0.8628
380 ZMG 0.8625
381 HJ8 0.8624
382 DKZ 0.8619
383 DBS 0.8618
384 SX3 0.8616
385 OCZ 0.8614
386 O9Q 0.8614
387 UKV 0.8611
388 AV4 0.8609
389 1ER 0.8608
390 BP7 0.8602
391 A04 0.8602
392 JSX 0.8601
393 XYS XYS 0.8601
394 2AN 0.8601
395 AC2 0.8598
396 4R1 0.8596
397 FY8 0.8596
398 BGC BGC 0.8593
399 DUR 0.8593
400 DKX 0.8592
401 Y3J 0.8587
402 CJB 0.8587
403 S1D 0.8586
404 CR1 0.8583
405 9GP 0.8583
406 1Q4 0.8581
407 MTA 0.8580
408 M1Z 0.8580
409 6DQ 0.8579
410 5B2 0.8579
411 VBC 0.8578
412 GA2 0.8573
413 2QV 0.8572
414 YE6 0.8572
415 CE2 0.8563
416 D1M 0.8562
417 6MD 0.8561
418 ING 0.8561
419 DFL 0.8554
420 TAL 0.8548
421 VGG 0.8544
422 3G1 0.8543
423 RBV 0.8537
424 NNR 0.8537
425 78U 0.8528
426 AH9 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UYC; Ligand: QLV; 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: 6uyc.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UYC; Ligand: QLV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6uyc.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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