Receptor
PDB id Resolution Class Description Source Keywords
6TR6 1.35 Å EC: 3.1.1.98 N-ACETYLSEROTONIN-NOTUM COMPLEX HOMO SAPIENS WNT NOTUM INHIBITOR 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
ASE A:513;
A:512;
 Valid;
Valid;
 none;
none;
 ic50 = 94 uM
218.252 C12 H14 N2 O2 CC(=O...
SO4 A:504;
A:502;
A:505;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
DMS A:509;
A:511;
A:508;
A:510;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
NAG A:501;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
EDO A:507;
A:506;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: ASE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ASE 1 1
2 HWH 0.637931 0.777778
3 ML1 0.606557 0.888889
4 SRO 0.581818 0.785714
5 MZC 0.560606 0.711538
6 F1V 0.43662 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: ASE; Similar ligands found: 444
No: Ligand Similarity coefficient
1 3IB 0.9568
2 AC2 0.9433
3 ZIP 0.9424
4 TRP 0.9401
5 ML2 0.9384
6 2UD 0.9382
7 Q5M 0.9352
8 3IL 0.9326
9 LTN 0.9316
10 ITW 0.9289
11 L12 0.9280
12 BB4 0.9273
13 4Z9 0.9268
14 BC3 0.9261
15 9BF 0.9256
16 VYM 0.9238
17 QUB 0.9226
18 0H5 0.9222
19 1Q4 0.9214
20 TR7 0.9209
21 96Z 0.9207
22 ET0 0.9202
23 6NJ 0.9201
24 ZEA 0.9201
25 EYY 0.9197
26 H35 0.9188
27 JTF 0.9187
28 IOP 0.9187
29 DTR 0.9186
30 FIP 0.9184
31 6XC 0.9180
32 SY4 0.9179
33 LLG 0.9176
34 CDY 0.9170
35 NIY 0.9169
36 ZIQ 0.9158
37 8XL 0.9150
38 EYA 0.9148
39 JY2 0.9148
40 NAR 0.9139
41 FT6 0.9136
42 SU9 0.9125
43 PE2 0.9123
44 GA2 0.9108
45 52F 0.9107
46 NWD 0.9105
47 4RG 0.9102
48 WA2 0.9102
49 CWD 0.9095
50 4ZF 0.9093
51 8RK 0.9092
52 I2E 0.9092
53 FWD 0.9084
54 NIP 0.9083
55 JHY 0.9081
56 9F8 0.9078
57 JYE 0.9077
58 EXG 0.9077
59 108 0.9070
60 JXQ 0.9069
61 BWD 0.9069
62 5WN 0.9067
63 3JC 0.9065
64 5SJ 0.9063
65 2KU 0.9060
66 JBB 0.9060
67 NAL 0.9058
68 C9M 0.9057
69 EMU 0.9055
70 JYW 0.9055
71 3EB 0.9054
72 C4E 0.9047
73 43O 0.9040
74 MH5 0.9038
75 EXR 0.9036
76 8G6 0.9036
77 JYK 0.9034
78 M1D 0.9033
79 XEN 0.9032
80 3M8 0.9031
81 IWD 0.9030
82 JXT 0.9029
83 DFL 0.9029
84 20D 0.9028
85 CTE 0.9027
86 H7S 0.9027
87 M3Q 0.9022
88 5ER 0.9021
89 IAG 0.9017
90 AGI 0.9016
91 1A6 0.9012
92 IM5 0.9010
93 3D8 0.9009
94 3AK 0.9009
95 0QV 0.9005
96 28S 0.9005
97 NFZ 0.9003
98 B5A 0.9003
99 GJK 0.9002
100 PZX 0.9001
101 XJ2 0.9001
102 ZEZ 0.8999
103 536 0.8998
104 39Z 0.8996
105 1FE 0.8992
106 KMP 0.8991
107 R4E 0.8988
108 FER 0.8985
109 9JT 0.8984
110 3D3 0.8980
111 DTE 0.8971
112 5NN 0.8968
113 KLV 0.8967
114 JSX 0.8966
115 25F 0.8961
116 CIY 0.8961
117 12R 0.8958
118 EVO 0.8956
119 APQ 0.8954
120 JFS 0.8952
121 M3W 0.8950
122 LQG 0.8949
123 4K2 0.8949
124 ZYC 0.8946
125 0FR 0.8946
126 S7D 0.8945
127 1V1 0.8943
128 SB9 0.8942
129 M9N 0.8939
130 P1J 0.8938
131 78U 0.8937
132 4OG 0.8934
133 TXW 0.8933
134 LRW 0.8933
135 IPL 0.8932
136 A73 0.8932
137 57D 0.8929
138 092 0.8928
139 MUX 0.8927
140 RCV 0.8927
141 MBP 0.8925
142 9E3 0.8924
143 RGK 0.8923
144 7L4 0.8923
145 0DF 0.8923
146 64C 0.8923
147 3F4 0.8922
148 LI4 0.8921
149 CDJ 0.8914
150 KYN 0.8914
151 AEY 0.8913
152 DFV 0.8913
153 1HP 0.8912
154 D87 0.8911
155 LR2 0.8910
156 3WL 0.8910
157 5TO 0.8909
158 JXK 0.8909
159 DE7 0.8908
160 WLH 0.8907
161 WG8 0.8906
162 5B2 0.8906
163 E9L 0.8906
164 3WK 0.8906
165 2L2 0.8903
166 34L 0.8902
167 B4L 0.8900
168 F40 0.8899
169 SCE 0.8894
170 VT3 0.8894
171 HA6 0.8894
172 DXK 0.8892
173 CX4 0.8890
174 DDC 0.8890
175 QTS 0.8889
176 HH6 0.8889
177 6DQ 0.8882
178 HAN 0.8880
179 3SU 0.8880
180 SYE 0.8880
181 OSB 0.8880
182 HPX 0.8879
183 SZ5 0.8878
184 P93 0.8876
185 CMG 0.8873
186 AZY 0.8873
187 5P3 0.8873
188 QMS 0.8870
189 JGY 0.8870
190 NKI 0.8869
191 X2M 0.8869
192 KWB 0.8867
193 D8Q 0.8864
194 W8L 0.8863
195 2LW 0.8862
196 DL6 0.8862
197 RK4 0.8861
198 RDV 0.8857
199 DHC 0.8857
200 27F 0.8857
201 FUZ 0.8856
202 EYM 0.8855
203 3GX 0.8854
204 ONZ 0.8853
205 C0W 0.8853
206 1QP 0.8853
207 STV 0.8852
208 LI7 0.8851
209 4VT 0.8851
210 H2W 0.8849
211 RVE 0.8846
212 AMR 0.8845
213 O9T 0.8845
214 G30 0.8843
215 PIQ 0.8842
216 YE7 0.8842
217 0XR 0.8842
218 JCZ 0.8841
219 BJ4 0.8839
220 S1D 0.8838
221 HHV 0.8838
222 6C9 0.8836
223 QTV 0.8835
224 B41 0.8835
225 XG1 0.8833
226 N7I 0.8831
227 GUS 0.8830
228 C09 0.8830
229 5E5 0.8828
230 PMM 0.8827
231 S8G 0.8827
232 22T 0.8827
233 790 0.8821
234 GZV 0.8821
235 AVA 0.8821
236 UN4 0.8818
237 G6P 0.8817
238 MD6 0.8816
239 JYT 0.8814
240 CR1 0.8811
241 UI2 0.8811
242 5HG 0.8810
243 BTI 0.8810
244 8BD 0.8810
245 EBQ 0.8809
246 EYJ 0.8808
247 AIQ 0.8807
248 NTF 0.8804
249 SGW 0.8804
250 6C8 0.8802
251 4YF 0.8801
252 74Z 0.8800
253 15A 0.8800
254 QS4 0.8799
255 6C5 0.8798
256 5TZ 0.8798
257 S8P 0.8797
258 PJK 0.8795
259 GW9 0.8795
260 L07 0.8795
261 LU2 0.8793
262 5V7 0.8789
263 159 0.8789
264 67Y 0.8788
265 CWE 0.8788
266 O9Z 0.8788
267 FNA 0.8788
268 QH3 0.8783
269 IJ4 0.8782
270 EEY 0.8782
271 08C 0.8782
272 DAH 0.8781
273 JF5 0.8780
274 7VY 0.8779
275 QUE 0.8777
276 U4J 0.8776
277 M6Z 0.8775
278 TSR 0.8773
279 DX6 0.8772
280 P4L 0.8772
281 B2E 0.8771
282 1UZ 0.8771
283 H0V 0.8769
284 6FG 0.8764
285 3TI 0.8764
286 5FL 0.8763
287 C9E 0.8763
288 7FF 0.8763
289 NQ7 0.8763
290 2GQ 0.8763
291 1V4 0.8762
292 IOS 0.8761
293 5VU 0.8760
294 GHQ 0.8760
295 BSA 0.8760
296 IQS 0.8759
297 VBC 0.8757
298 S8J 0.8756
299 8HG 0.8754
300 5WM 0.8753
301 7PJ 0.8752
302 1HR 0.8752
303 DIH 0.8752
304 X0T 0.8750
305 YE6 0.8750
306 1V3 0.8749
307 RNP 0.8748
308 BZM 0.8748
309 EV3 0.8748
310 VJJ 0.8742
311 848 0.8739
312 ALN 0.8737
313 EY7 0.8735
314 A5H 0.8735
315 2FD 0.8730
316 D80 0.8730
317 THM 0.8729
318 9PP 0.8728
319 NEO 0.8725
320 NU3 0.8724
321 TRF 0.8723
322 ELH 0.8722
323 F52 0.8721
324 NVU 0.8721
325 6U5 0.8720
326 9XZ 0.8719
327 CL9 0.8719
328 GNG 0.8716
329 2BI 0.8715
330 5WS 0.8715
331 IBM 0.8714
332 BXS 0.8714
333 AUY 0.8712
334 3WO 0.8712
335 3WN 0.8712
336 NK5 0.8711
337 OPA 0.8709
338 KED 0.8706
339 4GP 0.8705
340 8Y7 0.8704
341 BTN 0.8702
342 6HP 0.8700
343 BDI 0.8698
344 NRG 0.8697
345 2LT 0.8696
346 BG6 0.8696
347 A9B 0.8696
348 GXG 0.8696
349 VM1 0.8695
350 0LH 0.8690
351 OA1 0.8689
352 B0K 0.8689
353 3N4 0.8689
354 LL1 0.8689
355 2P3 0.8688
356 7ZC 0.8686
357 4Z0 0.8684
358 NEU 0.8684
359 1AJ 0.8684
360 5C1 0.8684
361 4B0 0.8683
362 AXX 0.8683
363 M01 0.8683
364 3AD 0.8680
365 5WT 0.8676
366 IM4 0.8675
367 9RK 0.8674
368 QR2 0.8673
369 FXH 0.8670
370 N18 0.8667
371 5WW 0.8667
372 6C4 0.8666
373 HVE 0.8662
374 772 0.8661
375 TDI 0.8661
376 HPT 0.8658
377 MPP 0.8657
378 FCW 0.8655
379 GO8 0.8654
380 FSU 0.8652
381 78P 0.8649
382 A63 0.8649
383 6J5 0.8648
384 SNR 0.8647
385 C4F 0.8647
386 CBE 0.8644
387 IYR 0.8644
388 G1P 0.8642
389 0OP 0.8642
390 PTB 0.8641
391 A6W 0.8640
392 3NM 0.8638
393 OTA 0.8636
394 ARP 0.8635
395 M02 0.8633
396 QUG 0.8630
397 GNR 0.8629
398 5F5 0.8628
399 BGK 0.8625
400 MJW 0.8624
401 MDR 0.8624
402 UQ1 0.8623
403 FTK 0.8622
404 CHQ 0.8617
405 NBV 0.8616
406 3IP 0.8615
407 ZON 0.8611
408 SNP 0.8611
409 91F 0.8609
410 A4V 0.8608
411 28N 0.8608
412 KF5 0.8605
413 C0V 0.8605
414 F18 0.8605
415 Q0K 0.8604
416 6Q3 0.8604
417 JVD 0.8603
418 9CE 0.8599
419 FY8 0.8593
420 SXX 0.8593
421 MNP 0.8592
422 7CT 0.8589
423 ZME 0.8584
424 49P 0.8580
425 TU0 0.8578
426 TVP 0.8578
427 JAA 0.8568
428 UV4 0.8567
429 TIZ 0.8558
430 0K7 0.8557
431 57U 0.8556
432 PBG 0.8552
433 X04 0.8552
434 LEL 0.8550
435 AX5 0.8543
436 AJD 0.8542
437 JZR 0.8539
438 2QU 0.8528
439 TSS 0.8526
440 L21 0.8524
441 F6P 0.8521
442 B61 0.8521
443 3D1 0.8517
444 XYA 0.8508
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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