Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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...
NAG A:501;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
DMS A:507;
A:506;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
EDO A:508;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
QR2 A:509;
 Valid;
 none;
 ic50 = 18 nM
264.588 C9 H4 Cl F3 N2 O2 c1cc(...
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: QR2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QR2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QR2; Similar ligands found: 286
No: Ligand Similarity coefficient
1 49P 0.9518
2 PJK 0.9362
3 5TZ 0.9346
4 5F8 0.9341
5 EWG 0.9337
6 0LO 0.9285
7 U7E 0.9275
8 VM1 0.9264
9 JCZ 0.9250
10 4FF 0.9218
11 5FL 0.9211
12 V2Z 0.9204
13 FER 0.9176
14 LEL 0.9175
15 78Y 0.9162
16 F40 0.9162
17 LL1 0.9148
18 0SY 0.9132
19 CNI 0.9125
20 5NN 0.9120
21 5E5 0.9119
22 ZRK 0.9116
23 DXK 0.9109
24 KWB 0.9108
25 WUB 0.9098
26 5P3 0.9094
27 2QU 0.9091
28 2PW 0.9084
29 3GX 0.9080
30 2JX 0.9076
31 5F5 0.9075
32 LRW 0.9075
33 M5H 0.9058
34 47V 0.9055
35 2GQ 0.9051
36 HKK 0.9049
37 1V3 0.9041
38 II4 0.9032
39 HA6 0.9017
40 ITE 0.9017
41 NIY 0.9009
42 P4L 0.8995
43 GJK 0.8994
44 RGK 0.8993
45 9CE 0.8988
46 2D2 0.8985
47 7L4 0.8982
48 3Y7 0.8977
49 RKV 0.8976
50 WLH 0.8975
51 6TJ 0.8974
52 DNQ 0.8968
53 C4E 0.8966
54 JTA 0.8964
55 UKV 0.8958
56 1FL 0.8956
57 IOP 0.8956
58 NKI 0.8953
59 363 0.8944
60 A73 0.8936
61 ZRL 0.8936
62 1AJ 0.8930
63 6NZ 0.8928
64 5KN 0.8927
65 DFL 0.8924
66 20D 0.8922
67 F6P 0.8920
68 AMR 0.8917
69 9UL 0.8917
70 BIK 0.8916
71 GNV 0.8915
72 78P 0.8914
73 9JT 0.8911
74 G6P 0.8910
75 1V1 0.8909
76 W8L 0.8908
77 GNJ 0.8904
78 DRG 0.8904
79 0FS 0.8901
80 FF2 0.8900
81 AGI 0.8900
82 A6W 0.8899
83 5V7 0.8896
84 HFT 0.8894
85 1ER 0.8890
86 CDJ 0.8888
87 6MW 0.8886
88 KCH 0.8885
89 TCR 0.8884
90 H2W 0.8879
91 D1G 0.8875
92 M83 0.8873
93 LFQ 0.8873
94 D2G 0.8866
95 H35 0.8866
96 3D8 0.8865
97 833 0.8865
98 H4B 0.8864
99 CIY 0.8864
100 U12 0.8864
101 RVE 0.8863
102 HH6 0.8861
103 M78 0.8861
104 IDZ 0.8860
105 6C8 0.8858
106 3C5 0.8857
107 25F 0.8855
108 N7I 0.8851
109 KF5 0.8850
110 4ZF 0.8848
111 5WT 0.8847
112 X48 0.8847
113 TRP 0.8845
114 PE2 0.8838
115 28A 0.8837
116 0FR 0.8837
117 LR2 0.8826
118 LTN 0.8823
119 CZ0 0.8823
120 1X8 0.8822
121 G14 0.8821
122 OCZ 0.8819
123 ZEA 0.8817
124 YE7 0.8816
125 55D 0.8815
126 M6P 0.8813
127 EVO 0.8811
128 2P3 0.8810
129 ANC 0.8807
130 XI7 0.8805
131 P9I 0.8805
132 1V4 0.8805
133 M3W 0.8804
134 BGU 0.8803
135 60L 0.8803
136 GNY 0.8800
137 9BF 0.8799
138 NFZ 0.8798
139 CHQ 0.8798
140 NWD 0.8796
141 4V2 0.8795
142 ZHA 0.8794
143 EQA 0.8794
144 2UD 0.8789
145 6DQ 0.8786
146 34L 0.8786
147 4F8 0.8785
148 2QV 0.8784
149 PUE 0.8782
150 SZ5 0.8780
151 E9L 0.8776
152 5AD 0.8775
153 7I2 0.8773
154 XEZ 0.8771
155 AZY 0.8769
156 YEX 0.8766
157 9RM 0.8763
158 QMS 0.8763
159 27M 0.8760
160 C9M 0.8757
161 SU9 0.8757
162 YE6 0.8756
163 4G2 0.8755
164 VT3 0.8753
165 5TO 0.8752
166 SSY 0.8752
167 IQZ 0.8752
168 FCD 0.8752
169 X6W 0.8751
170 4Z9 0.8750
171 1ZC 0.8750
172 UN3 0.8747
173 IK1 0.8746
174 3SU 0.8744
175 MD6 0.8744
176 BBY 0.8741
177 D3G 0.8741
178 3F4 0.8740
179 L1T 0.8739
180 8CC 0.8737
181 A9B 0.8733
182 S0D 0.8732
183 YZ9 0.8732
184 GLP 0.8731
185 JWS 0.8730
186 KMP 0.8729
187 MR6 0.8727
188 IQ5 0.8726
189 2LW 0.8724
190 GZ2 0.8723
191 5ER 0.8722
192 4AU 0.8722
193 NU3 0.8722
194 4I8 0.8719
195 BHM 0.8717
196 P93 0.8714
197 PBG 0.8713
198 2UV 0.8711
199 272 0.8710
200 9XZ 0.8709
201 FQX 0.8706
202 LU2 0.8703
203 HBI 0.8703
204 X2M 0.8702
205 0RY 0.8698
206 IOS 0.8697
207 795 0.8692
208 OUA 0.8691
209 1EL 0.8690
210 LIG 0.8690
211 V1T 0.8690
212 KYN 0.8683
213 HWH 0.8682
214 O9T 0.8678
215 4R1 0.8678
216 774 0.8677
217 36I 0.8676
218 PLP 0.8675
219 MIL 0.8675
220 0DF 0.8675
221 ASE 0.8673
222 SQM 0.8673
223 1XS 0.8671
224 8HH 0.8669
225 UL1 0.8669
226 54X 0.8669
227 TA6 0.8667
228 SGW 0.8665
229 7MW 0.8665
230 M6D 0.8664
231 LF5 0.8661
232 PRL 0.8659
233 7G2 0.8657
234 H7S 0.8655
235 MXD 0.8654
236 KY3 0.8653
237 BG6 0.8651
238 GNG 0.8649
239 NAR 0.8649
240 CFK 0.8648
241 CC6 0.8645
242 52F 0.8644
243 39Z 0.8643
244 XCG 0.8641
245 X8E 0.8639
246 HMD 0.8636
247 64E 0.8635
248 X6P 0.8631
249 CKU 0.8630
250 6JO 0.8624
251 0SX 0.8623
252 N91 0.8622
253 0H5 0.8618
254 E9S 0.8614
255 F5C 0.8611
256 M9N 0.8609
257 344 0.8607
258 6BK 0.8607
259 3D1 0.8604
260 OUG 0.8603
261 DHC 0.8601
262 PIQ 0.8600
263 XJ2 0.8597
264 BJ4 0.8595
265 ET0 0.8593
266 BZQ 0.8592
267 MMJ 0.8592
268 GNR 0.8584
269 EV2 0.8583
270 DNF 0.8581
271 B2E 0.8578
272 QUE 0.8571
273 1SF 0.8564
274 K48 0.8562
275 XFE 0.8559
276 DBQ 0.8557
277 BHF 0.8552
278 CKA 0.8552
279 BSA 0.8552
280 92O 0.8550
281 2UZ 0.8549
282 1QV 0.8535
283 BU7 0.8535
284 IDD 0.8530
285 3VQ 0.8515
286 U14 0.8507
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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