Receptor
PDB id Resolution Class Description Source Keywords
6TR7 1.47 Å EC: 3.1.1.98 N-[2-(5-FLUORO-1H-INDOL-3-YL)ETHYL]ACETAMIDE-NOTUM COMPLEX HOMO SAPIENS WNT RECEPTOR FRIZZLED8 CARBAMAZEPINE ONCOPROTEIN
Ref.: STRUCTURAL CHARACTERIZATION OF MELATONIN AS AN INHI THE WNT DEACYLASE NOTUM. J. PINEAL RES. V. 68 12630 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:509;
A:513;
A:516;
A:510;
A:511;
A:517;
A:507;
A:512;
A:514;
A:515;
A:508;
A:518;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:504;
A:505;
A:503;
A:506;
A:502;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
HWH A:521;
A:520;
 Valid;
Valid;
 none;
none;
 ic50 = 37 uM
220.243 C12 H13 F N2 O CC(=O...
NAG A:519;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ZVL 1.3 Å EC: 3.1.1.98 ARUK3000263 COMPLEX WITH NOTUM HOMO SAPIENS NOTUM INHIBITOR WNT SIGNALING PROTEIN
Ref.: 5-PHENYL-1,3,4-OXADIAZOL-2(3 H )-ONES ARE POTENT IN OF NOTUM CARBOXYLESTERASE ACTIVITY IDENTIFIED BY TH OPTIMIZATION OF A CRYSTALLOGRAPHIC FRAGMENT SCREENI J.MED.CHEM. V. 63 12942 2020
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6TR7 ic50 = 37 uM HWH C12 H13 F N2 O CC(=O)NCCc....
2 6YUY ic50 = 6.7 uM PQH C7 H6 F3 N O2 Cc1c(cc([n....
3 6YXI ic50 = 14 uM PZ8 C13 H12 Cl N O2 Cc1cc(c(n1....
4 6YV0 ic50 = 18.6 uM PQT C11 H12 Cl N O2 c1ccc(c(c1....
5 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
6 6TR6 ic50 = 94 uM ASE C12 H14 N2 O2 CC(=O)NCCc....
7 6YSK ic50 = 0.11 uM PJK C12 H11 Cl F3 N O2 c1cc(c(cc1....
8 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
9 6TR5 ic50 = 75 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
10 6TV4 Kd = 85 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
12 4UZ9 - GU4 YYJ n/a n/a
13 4UZ6 - GU4 YYJ n/a n/a
14 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
15 6YV2 ic50 = 48 uM PUE C11 H13 N O2 c1ccc(cc1)....
16 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
17 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
18 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
19 6ZVL ic50 = 18 nM QR2 C9 H4 Cl F3 N2 O2 c1cc(c(cc1....
20 6YUW ic50 = 12.7 uM PQZ C11 H15 N O2 Cc1cc(c(n1....
21 6ZUV ic50 = 11.5 uM B1J C9 H8 Cl N3 O c1cc(ccc1n....
22 4UYW Kd = 6.4 uM SGN UAP n/a n/a
23 6YV4 ic50 = 6.3 uM PQK C10 H13 N O2 Cc1cc(c(n1....
24 6TUZ Kd = 6.8 mM TEP C7 H8 N4 O2 CN1c2c([nH....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6TR7 ic50 = 37 uM HWH C12 H13 F N2 O CC(=O)NCCc....
2 6YUY ic50 = 6.7 uM PQH C7 H6 F3 N O2 Cc1c(cc([n....
3 6YXI ic50 = 14 uM PZ8 C13 H12 Cl N O2 Cc1cc(c(n1....
4 6YV0 ic50 = 18.6 uM PQT C11 H12 Cl N O2 c1ccc(c(c1....
5 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
6 6TR6 ic50 = 94 uM ASE C12 H14 N2 O2 CC(=O)NCCc....
7 6YSK ic50 = 0.11 uM PJK C12 H11 Cl F3 N O2 c1cc(c(cc1....
8 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
9 6TR5 ic50 = 75 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
10 6TV4 Kd = 85 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
12 4UZ9 - GU4 YYJ n/a n/a
13 4UZ6 - GU4 YYJ n/a n/a
14 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
15 6YV2 ic50 = 48 uM PUE C11 H13 N O2 c1ccc(cc1)....
16 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
17 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
18 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
19 6ZVL ic50 = 18 nM QR2 C9 H4 Cl F3 N2 O2 c1cc(c(cc1....
20 6YUW ic50 = 12.7 uM PQZ C11 H15 N O2 Cc1cc(c(n1....
21 6ZUV ic50 = 11.5 uM B1J C9 H8 Cl N3 O c1cc(ccc1n....
22 4UYW Kd = 6.4 uM SGN UAP n/a n/a
23 6YV4 ic50 = 6.3 uM PQK C10 H13 N O2 Cc1cc(c(n1....
24 6TUZ Kd = 6.8 mM TEP C7 H8 N4 O2 CN1c2c([nH....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6TR7 ic50 = 37 uM HWH C12 H13 F N2 O CC(=O)NCCc....
2 6YUY ic50 = 6.7 uM PQH C7 H6 F3 N O2 Cc1c(cc([n....
3 6YXI ic50 = 14 uM PZ8 C13 H12 Cl N O2 Cc1cc(c(n1....
4 6YV0 ic50 = 18.6 uM PQT C11 H12 Cl N O2 c1ccc(c(c1....
5 6R8P ic50 = 33 uM JVB C14 H14 N2 O2 Cc1ccccc1O....
6 6TR6 ic50 = 94 uM ASE C12 H14 N2 O2 CC(=O)NCCc....
7 6YSK ic50 = 0.11 uM PJK C12 H11 Cl F3 N O2 c1cc(c(cc1....
8 6R8R ic50 = 0.085 uM JV8 C18 H16 N2 O2 Cc1ccccc1O....
9 6TR5 ic50 = 75 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
10 6TV4 Kd = 85 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
12 4UZ9 - GU4 YYJ n/a n/a
13 4UZ6 - GU4 YYJ n/a n/a
14 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
15 6YV2 ic50 = 48 uM PUE C11 H13 N O2 c1ccc(cc1)....
16 6R8Q ic50 = 0.12 uM JV5 C15 H14 N4 O2 Cc1ccccc1O....
17 6T2K - M9K C11 H9 Cl N2 O2 S2 c1nc2c(c(s....
18 6T2H - M9N C9 H11 Cl N2 O2 S2 Cc1c(c2c(s....
19 6ZVL ic50 = 18 nM QR2 C9 H4 Cl F3 N2 O2 c1cc(c(cc1....
20 6YUW ic50 = 12.7 uM PQZ C11 H15 N O2 Cc1cc(c(n1....
21 6ZUV ic50 = 11.5 uM B1J C9 H8 Cl N3 O c1cc(ccc1n....
22 4UYW Kd = 6.4 uM SGN UAP n/a n/a
23 6YV4 ic50 = 6.3 uM PQK C10 H13 N O2 Cc1cc(c(n1....
24 6TUZ Kd = 6.8 mM TEP C7 H8 N4 O2 CN1c2c([nH....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HWH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HWH 1 1
2 ASE 0.637931 0.777778
3 ML1 0.616667 0.729167
4 MZC 0.569231 0.673077
5 F1V 0.463768 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: HWH; Similar ligands found: 436
No: Ligand Similarity coefficient
1 3IB 0.9626
2 ML2 0.9496
3 6NJ 0.9474
4 L12 0.9452
5 ET0 0.9451
6 ZIP 0.9434
7 2UD 0.9433
8 AC2 0.9430
9 3IL 0.9417
10 Q5M 0.9411
11 LTN 0.9409
12 TRP 0.9402
13 9BF 0.9396
14 ITW 0.9327
15 IOP 0.9319
16 FIP 0.9301
17 BB4 0.9298
18 96Z 0.9275
19 4Z9 0.9270
20 VYM 0.9265
21 QUB 0.9265
22 BC3 0.9262
23 EYA 0.9215
24 DTR 0.9213
25 GZV 0.9213
26 AZY 0.9193
27 EYY 0.9193
28 JY2 0.9189
29 H35 0.9185
30 NIY 0.9176
31 JTF 0.9173
32 8XL 0.9172
33 GA2 0.9171
34 CDY 0.9171
35 PE2 0.9170
36 4RG 0.9168
37 JFS 0.9160
38 JBB 0.9159
39 1A6 0.9152
40 ZEA 0.9152
41 NAR 0.9141
42 CWD 0.9141
43 JYE 0.9141
44 FWD 0.9139
45 NWD 0.9138
46 SU9 0.9130
47 JXT 0.9127
48 JGY 0.9125
49 8G6 0.9119
50 JXQ 0.9116
51 BWD 0.9115
52 XJ2 0.9114
53 S8P 0.9113
54 52F 0.9112
55 F91 0.9107
56 LLG 0.9104
57 EVO 0.9104
58 MH5 0.9097
59 EMU 0.9092
60 I2E 0.9086
61 LI7 0.9085
62 1Q4 0.9081
63 0H5 0.9079
64 IWD 0.9073
65 3JC 0.9069
66 JYW 0.9060
67 5EZ 0.9059
68 3EB 0.9058
69 C9M 0.9053
70 3M8 0.9053
71 NAL 0.9051
72 43O 0.9049
73 IPL 0.9049
74 C4E 0.9046
75 EXG 0.9045
76 1QP 0.9045
77 HA6 0.9044
78 CTE 0.9043
79 3D3 0.9040
80 WA2 0.9040
81 JYK 0.9033
82 R4E 0.9033
83 DFL 0.9030
84 H7S 0.9027
85 6XC 0.9026
86 M3Q 0.9026
87 9F8 0.9026
88 0QA 0.9026
89 SCE 0.9024
90 20D 0.9022
91 5WN 0.9018
92 9JT 0.9017
93 AGI 0.9016
94 GJK 0.9006
95 CMG 0.9005
96 ZEZ 0.9005
97 3SU 0.9004
98 28S 0.8999
99 39Z 0.8997
100 H0V 0.8993
101 JSX 0.8993
102 RKY 0.8993
103 KMP 0.8990
104 4K2 0.8990
105 C0W 0.8989
106 XEN 0.8988
107 M9N 0.8986
108 FER 0.8984
109 6C8 0.8983
110 4ZF 0.8980
111 6DQ 0.8972
112 ETV 0.8972
113 0V7 0.8971
114 2SX 0.8968
115 DX6 0.8966
116 NFZ 0.8966
117 M1D 0.8963
118 4TX 0.8961
119 3WJ 0.8958
120 CIY 0.8958
121 LQG 0.8956
122 8M5 0.8949
123 SY4 0.8947
124 3NM 0.8943
125 34L 0.8941
126 1V1 0.8940
127 5B2 0.8938
128 TXW 0.8937
129 UN4 0.8936
130 JKK 0.8934
131 A73 0.8932
132 57D 0.8932
133 RDV 0.8932
134 3D8 0.8931
135 STV 0.8931
136 IAG 0.8930
137 64C 0.8928
138 4OG 0.8928
139 7L4 0.8927
140 0DF 0.8926
141 KYN 0.8926
142 DTE 0.8925
143 27K 0.8925
144 78U 0.8924
145 MUX 0.8922
146 7HV 0.8920
147 3WK 0.8920
148 CX4 0.8919
149 B5A 0.8919
150 AEY 0.8918
151 JXK 0.8914
152 QS4 0.8913
153 WLH 0.8913
154 LR2 0.8912
155 RVE 0.8911
156 WG8 0.8911
157 LRW 0.8910
158 EEY 0.8910
159 8BD 0.8909
160 D87 0.8909
161 QMS 0.8907
162 108 0.8907
163 DFV 0.8905
164 SYE 0.8904
165 3WL 0.8904
166 O2Y 0.8903
167 0FR 0.8903
168 DE7 0.8903
169 DXK 0.8902
170 SRO 0.8901
171 PZX 0.8901
172 0XR 0.8900
173 IJ1 0.8900
174 5TO 0.8900
175 JHY 0.8899
176 3TI 0.8895
177 B41 0.8890
178 092 0.8887
179 DL6 0.8885
180 CWE 0.8885
181 HH6 0.8884
182 RK4 0.8883
183 HPX 0.8883
184 BIO 0.8883
185 5ER 0.8876
186 A6W 0.8875
187 8RK 0.8874
188 5P3 0.8873
189 DDC 0.8871
190 DHC 0.8871
191 25F 0.8867
192 M3W 0.8860
193 1HP 0.8858
194 O9Z 0.8858
195 FUZ 0.8858
196 X2L 0.8858
197 D8Q 0.8855
198 6C5 0.8855
199 S8J 0.8855
200 FT6 0.8854
201 5NN 0.8854
202 AMR 0.8854
203 4VT 0.8852
204 1HR 0.8847
205 O9T 0.8846
206 22T 0.8846
207 5HG 0.8845
208 XG1 0.8842
209 APQ 0.8839
210 790 0.8838
211 0V8 0.8834
212 PMM 0.8833
213 EV3 0.8827
214 G30 0.8827
215 PIQ 0.8827
216 HAN 0.8826
217 NW1 0.8825
218 EBQ 0.8825
219 S8G 0.8824
220 IJ4 0.8822
221 IAC 0.8821
222 3GX 0.8820
223 6C9 0.8820
224 X2M 0.8819
225 BJ4 0.8819
226 G6P 0.8818
227 19R 0.8817
228 5V7 0.8816
229 LU2 0.8815
230 64F 0.8814
231 AIQ 0.8814
232 ZME 0.8812
233 BTI 0.8812
234 EYJ 0.8809
235 D64 0.8809
236 VT3 0.8808
237 GW9 0.8806
238 LJ1 0.8804
239 DAH 0.8804
240 7AP 0.8804
241 PJK 0.8802
242 0OP 0.8802
243 E9L 0.8800
244 M02 0.8800
245 RNP 0.8800
246 EYM 0.8799
247 74Z 0.8796
248 2T4 0.8796
249 MD6 0.8795
250 5O5 0.8794
251 MBP 0.8790
252 8Y7 0.8786
253 IOS 0.8786
254 NVU 0.8786
255 EXL 0.8784
256 U4J 0.8783
257 D8I 0.8782
258 5E5 0.8782
259 IYR 0.8782
260 531 0.8780
261 0OO 0.8779
262 4GP 0.8779
263 SZ5 0.8778
264 7VY 0.8776
265 YIH 0.8775
266 QUE 0.8775
267 7PS 0.8774
268 YE7 0.8773
269 7MX 0.8772
270 6BK 0.8769
271 CDJ 0.8765
272 IM5 0.8765
273 FY8 0.8764
274 5F8 0.8763
275 F40 0.8763
276 TSR 0.8762
277 ELH 0.8761
278 HHV 0.8759
279 96R 0.8757
280 C09 0.8756
281 H2W 0.8756
282 35K 0.8754
283 BZM 0.8754
284 TQU 0.8753
285 7FF 0.8753
286 1FE 0.8753
287 ISC 0.8752
288 5VU 0.8752
289 IPJ 0.8752
290 774 0.8751
291 S7S 0.8751
292 W8L 0.8749
293 7PJ 0.8748
294 NIP 0.8744
295 D80 0.8743
296 32V 0.8743
297 YIP 0.8741
298 3F4 0.8741
299 LL1 0.8738
300 8HG 0.8737
301 5TZ 0.8737
302 9PP 0.8735
303 GHQ 0.8735
304 NKI 0.8734
305 JYT 0.8734
306 0GA 0.8734
307 MFR 0.8733
308 GNR 0.8731
309 Q9T 0.8731
310 SAK 0.8730
311 JYN 0.8728
312 THM 0.8728
313 NEO 0.8728
314 FXH 0.8726
315 3N4 0.8726
316 B2E 0.8725
317 II4 0.8725
318 5WM 0.8725
319 64E 0.8722
320 FSU 0.8720
321 YEX 0.8716
322 LJ2 0.8714
323 772 0.8714
324 2JX 0.8713
325 5WS 0.8713
326 P4L 0.8710
327 47V 0.8709
328 IBM 0.8707
329 UI2 0.8707
330 MPP 0.8705
331 RGK 0.8704
332 JWW 0.8704
333 6J9 0.8702
334 IGP 0.8701
335 GNG 0.8701
336 ZON 0.8700
337 ZYQ 0.8700
338 6J5 0.8699
339 SNR 0.8697
340 0SY 0.8696
341 MIL 0.8693
342 2LT 0.8693
343 NU3 0.8692
344 CBE 0.8691
345 JAA 0.8691
346 G1P 0.8691
347 1AJ 0.8689
348 JZR 0.8687
349 3AD 0.8685
350 4YF 0.8682
351 QR2 0.8682
352 LLT 0.8681
353 7ZL 0.8681
354 SGW 0.8680
355 6U5 0.8679
356 7VF 0.8678
357 GXG 0.8677
358 2GQ 0.8677
359 9XZ 0.8676
360 3L1 0.8676
361 5FL 0.8670
362 5WW 0.8670
363 ARP 0.8668
364 9RK 0.8667
365 BGP 0.8665
366 245 0.8665
367 X0T 0.8664
368 NEU 0.8664
369 BDI 0.8660
370 P93 0.8659
371 N7I 0.8658
372 UV4 0.8657
373 B0K 0.8655
374 MYI 0.8654
375 MPU 0.8650
376 TVZ 0.8648
377 CC5 0.8648
378 M5H 0.8647
379 1ZC 0.8647
380 6N4 0.8644
381 PW8 0.8644
382 QDR 0.8642
383 78P 0.8641
384 7CT 0.8641
385 AOJ 0.8640
386 6HP 0.8639
387 SNJ 0.8639
388 SNP 0.8638
389 PLP 0.8637
390 F52 0.8637
391 E9S 0.8635
392 JF5 0.8631
393 ALN 0.8628
394 AGP 0.8627
395 5F5 0.8621
396 AUY 0.8619
397 CHQ 0.8618
398 BG6 0.8616
399 OA1 0.8614
400 CU5 0.8613
401 4B0 0.8612
402 5ZM 0.8611
403 A63 0.8610
404 15A 0.8606
405 HVE 0.8602
406 AP6 0.8600
407 QUG 0.8600
408 EY7 0.8596
409 C4F 0.8596
410 GAT 0.8591
411 6QT 0.8591
412 F5C 0.8589
413 2P3 0.8583
414 BSV 0.8582
415 TVP 0.8581
416 GP1 0.8580
417 1V4 0.8579
418 MDR 0.8577
419 VJJ 0.8570
420 OTA 0.8569
421 NLA 0.8569
422 0RU 0.8567
423 4GU 0.8567
424 ONZ 0.8565
425 R8Y 0.8564
426 372 0.8562
427 848 0.8561
428 NTF 0.8558
429 XYA 0.8556
430 AOY 0.8554
431 3D1 0.8533
432 W8G 0.8532
433 GUS 0.8528
434 S8D 0.8517
435 PBG 0.8516
436 IRN 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ZVL; Ligand: QR2; 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: 6zvl.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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