Receptor
PDB id Resolution Class Description Source Keywords
6YUW 1.94 Å EC: 3.1.1.98 STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRRO CARBOXYLIC ACID FRAGMENT 454 HOMO SAPIENS WNT WNT SIGNALLING FRIZZLED FZD FRAGMENT SCREEN NOTUM
Ref.: SCREENING OF A CUSTOM-DESIGNED ACID FRAGMENT LIBRAR IDENTIFIES 1-PHENYLPYRROLES AND 1-PHENYLPYRROLIDINE INHIBITORS OF NOTUM CARBOXYLESTERASE ACTIVITY. J.MED.CHEM. V. 63 9464 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:501;
A:502;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
NAG A:504;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
PQZ A:503;
 Valid;
 none;
 ic50 = 12.7 uM
193.242 C11 H15 N O2 Cc1cc...
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: PQZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PQZ 1 1
2 PQK 0.478261 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: PQZ; Similar ligands found: 214
No: Ligand Similarity coefficient
1 GSY 0.9288
2 JYT 0.9197
3 JXW 0.9196
4 8WO 0.9180
5 JXZ 0.9170
6 NAG 0.9152
7 JXK 0.9146
8 TSR 0.9143
9 NFM 0.9139
10 MNP 0.9138
11 GF4 0.9135
12 ARP 0.9131
13 MZM 0.9124
14 TXW 0.9123
15 L1O 0.9118
16 OW7 0.9115
17 9LI 0.9106
18 XEN 0.9099
19 KP6 0.9095
20 AAN 0.9088
21 W81 0.9081
22 0LH 0.9075
23 ST3 0.9064
24 A2G 0.9062
25 3XR 0.9060
26 NDG 0.9054
27 TSS 0.9053
28 NGA 0.9050
29 4AV 0.9032
30 BM3 0.9030
31 KMY 0.9029
32 DJN 0.9028
33 PFL 0.9025
34 9R5 0.9025
35 APS 0.9023
36 IFG 0.9019
37 CSN 0.9014
38 GDL 0.9008
39 SRO 0.9008
40 N4E 0.9008
41 AES 0.9007
42 K82 0.9005
43 657 0.9005
44 S7G 0.9003
45 EV3 0.8995
46 86L 0.8993
47 MS0 0.8993
48 9KZ 0.8993
49 2FY 0.8992
50 535 0.8980
51 NOK 0.8980
52 4NS 0.8977
53 36M 0.8956
54 PRF 0.8952
55 NSG 0.8949
56 LTM 0.8947
57 M5H 0.8944
58 3EB 0.8940
59 54Z 0.8939
60 EV2 0.8928
61 JYW 0.8927
62 6VD 0.8927
63 ST2 0.8923
64 327 0.8920
65 ODO 0.8915
66 EUH 0.8914
67 C8O 0.8914
68 ZON 0.8913
69 SSC 0.8913
70 5WU 0.8912
71 BEU 0.8889
72 2O8 0.8887
73 DHY 0.8887
74 TWO 0.8885
75 N1E 0.8883
76 B41 0.8880
77 I2E 0.8878
78 TNX 0.8868
79 K3Q 0.8864
80 FXH 0.8864
81 OMD 0.8863
82 VOH 0.8862
83 E1P 0.8842
84 IQ5 0.8838
85 AZM 0.8838
86 GC2 0.8836
87 SNG 0.8832
88 4I8 0.8832
89 FWB 0.8829
90 ONZ 0.8828
91 M4E 0.8822
92 ST1 0.8821
93 4NP 0.8818
94 94W 0.8817
95 CX4 0.8817
96 GT0 0.8811
97 MAG 0.8811
98 8GK 0.8799
99 VM1 0.8796
100 5DS 0.8784
101 JY2 0.8779
102 LEL 0.8778
103 CWD 0.8778
104 SBK 0.8776
105 92P 0.8767
106 FWD 0.8765
107 7ZC 0.8764
108 OTD 0.8758
109 2LY 0.8757
110 PNP 0.8755
111 AMR 0.8754
112 K48 0.8753
113 DTR 0.8752
114 AJ1 0.8748
115 PQ0 0.8746
116 OW4 0.8743
117 3DM 0.8743
118 GNL 0.8742
119 NPA 0.8740
120 RZH 0.8740
121 6HO 0.8737
122 ZPF 0.8734
123 6KT 0.8733
124 DNA 0.8732
125 2K8 0.8731
126 X04 0.8729
127 8XL 0.8726
128 SNO 0.8722
129 H5B 0.8721
130 LOG 0.8717
131 7MX 0.8717
132 LPK 0.8716
133 OCZ 0.8715
134 LFQ 0.8714
135 KYA 0.8710
136 FUD 0.8710
137 DIE 0.8710
138 9UL 0.8708
139 MP5 0.8704
140 PDC 0.8704
141 HC4 0.8703
142 G1P 0.8703
143 BWD 0.8700
144 TRP 0.8695
145 HA7 0.8689
146 E5X 0.8685
147 JDN 0.8685
148 F31 0.8683
149 JB8 0.8682
150 BBK 0.8682
151 LP8 0.8679
152 AC2 0.8674
153 PH2 0.8672
154 IWD 0.8671
155 XDE 0.8671
156 JXN 0.8670
157 KP2 0.8667
158 9FH 0.8664
159 5WN 0.8663
160 OVP 0.8662
161 RD4 0.8660
162 CLU 0.8658
163 PD2 0.8656
164 MR1 0.8656
165 GNR 0.8655
166 JXT 0.8655
167 D2G 0.8650
168 D1G 0.8648
169 L1T 0.8647
170 3VX 0.8646
171 LTN 0.8642
172 LIP 0.8636
173 PLP 0.8635
174 ITW 0.8631
175 MIG 0.8628
176 5F5 0.8628
177 L8J 0.8625
178 LDP 0.8625
179 PSJ 0.8617
180 12T 0.8613
181 3MG 0.8611
182 OHJ 0.8609
183 NQH 0.8607
184 DEW 0.8606
185 VNL 0.8605
186 M0W 0.8601
187 5TZ 0.8599
188 SYA 0.8597
189 4A5 0.8597
190 S0G 0.8596
191 4JE 0.8595
192 E3D 0.8591
193 HQ9 0.8586
194 0J5 0.8586
195 ANN 0.8585
196 259 0.8582
197 HBI 0.8579
198 8NB 0.8579
199 FZ0 0.8572
200 GO2 0.8571
201 TYL 0.8570
202 7WR 0.8566
203 HLP 0.8565
204 IBM 0.8562
205 4NM 0.8557
206 HJ7 0.8557
207 AP4 0.8555
208 S0J 0.8554
209 MUR 0.8547
210 LNR 0.8546
211 7QD 0.8536
212 F52 0.8520
213 UEG 0.8517
214 XM5 0.8512
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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