Receptor
PDB id Resolution Class Description Source Keywords
6YSK 1.21 Å EC: 3.1.1.98 1-PHENYLPYRROLES AND 1-ENYLPYRROLIDINES AS INHIBITORS OF NOT HOMO SAPIENS NOTUM INHIBITOR HYDROLASE
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
EDO A:513;
A:509;
A:510;
A:514;
A:511;
A:507;
A:506;
A:512;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PJK A:508;
 Valid;
 none;
 ic50 = 0.11 uM
293.669 C12 H11 Cl F3 N O2 c1cc(...
SO4 A:504;
A:515;
A:502;
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:505;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=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: PJK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PJK 1 1
2 PUE 0.457627 0.791667
3 PQT 0.4 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: PJK; Similar ligands found: 193
No: Ligand Similarity coefficient
1 QR2 0.9362
2 WG8 0.9340
3 4ZF 0.9268
4 U12 0.9193
5 M83 0.9174
6 WLH 0.9173
7 VM7 0.9163
8 5ER 0.9109
9 1XS 0.9098
10 NKI 0.9081
11 2QU 0.9075
12 1V8 0.9064
13 2PW 0.9063
14 NZ4 0.9063
15 20D 0.9053
16 B4L 0.9048
17 Q5M 0.9045
18 DFL 0.9044
19 T21 0.9040
20 LU2 0.9039
21 78P 0.9033
22 NAR 0.9009
23 1V1 0.8999
24 6BK 0.8997
25 AGI 0.8987
26 LI7 0.8985
27 A63 0.8969
28 27F 0.8969
29 EMU 0.8963
30 SZ5 0.8962
31 QUE 0.8958
32 A73 0.8958
33 GNG 0.8953
34 RGK 0.8951
35 ZEA 0.8948
36 3F4 0.8934
37 NU3 0.8930
38 OQR 0.8929
39 1UZ 0.8925
40 M3W 0.8917
41 UV4 0.8915
42 K8Y 0.8910
43 25F 0.8907
44 5XL 0.8897
45 49P 0.8887
46 E9L 0.8887
47 JCZ 0.8883
48 RKY 0.8879
49 QKU 0.8875
50 YE7 0.8870
51 08C 0.8870
52 3D8 0.8868
53 CDJ 0.8864
54 MBP 0.8858
55 VT3 0.8857
56 CWE 0.8856
57 5WW 0.8846
58 6DH 0.8844
59 9JT 0.8841
60 BUX 0.8838
61 QUB 0.8838
62 ENN 0.8834
63 C4E 0.8833
64 T61 0.8831
65 7LU 0.8828
66 1HP 0.8824
67 8M5 0.8821
68 A26 0.8821
69 X2M 0.8818
70 J45 0.8814
71 BZC 0.8814
72 JFS 0.8812
73 H2W 0.8809
74 108 0.8805
75 HWH 0.8802
76 97K 0.8798
77 6FX 0.8798
78 W8L 0.8797
79 BRY 0.8796
80 ASE 0.8795
81 L2K 0.8795
82 BBP 0.8794
83 IDZ 0.8791
84 O9Z 0.8787
85 DH2 0.8784
86 A64 0.8783
87 53X 0.8782
88 O9T 0.8779
89 1UR 0.8779
90 9PP 0.8775
91 G2V 0.8774
92 2P3 0.8771
93 H32 0.8769
94 120 0.8764
95 9CE 0.8763
96 801 0.8758
97 1V0 0.8758
98 G30 0.8757
99 338 0.8757
100 91F 0.8754
101 F40 0.8751
102 JMM 0.8746
103 ZEZ 0.8746
104 ZIP 0.8741
105 BMZ 0.8738
106 0NJ 0.8735
107 ZRK 0.8734
108 F18 0.8724
109 WA2 0.8724
110 PE2 0.8724
111 135 0.8723
112 STL 0.8723
113 4K2 0.8721
114 KMP 0.8718
115 6TJ 0.8714
116 57D 0.8714
117 CR4 0.8713
118 6F3 0.8713
119 HWB 0.8711
120 X2L 0.8711
121 O53 0.8709
122 BMC 0.8703
123 C0Y 0.8702
124 0SY 0.8699
125 47V 0.8698
126 KWV 0.8698
127 FSE 0.8696
128 2JX 0.8693
129 68C 0.8693
130 1UT 0.8692
131 BXS 0.8692
132 MT6 0.8691
133 NIY 0.8688
134 N5B 0.8682
135 7G2 0.8682
136 DFV 0.8672
137 RUG 0.8663
138 LWA 0.8660
139 122 0.8657
140 8E3 0.8655
141 HH6 0.8655
142 F36 0.8647
143 MRE 0.8645
144 5VU 0.8642
145 1V4 0.8641
146 124 0.8640
147 ML1 0.8636
148 1V3 0.8636
149 DX8 0.8636
150 BJ4 0.8634
151 AHR AHR 0.8633
152 BIH 0.8632
153 907 0.8625
154 XAV 0.8622
155 3WO 0.8621
156 3WN 0.8621
157 29F 0.8621
158 HFT 0.8621
159 SGW 0.8616
160 EST 0.8615
161 C0V 0.8610
162 5E5 0.8609
163 X8I 0.8609
164 FER 0.8606
165 LR2 0.8605
166 CG 0.8603
167 D87 0.8603
168 39Z 0.8597
169 3GX 0.8596
170 5NN 0.8596
171 P4L 0.8594
172 JTF 0.8589
173 JCQ 0.8588
174 6B5 0.8587
175 7L4 0.8587
176 3CA 0.8582
177 ITE 0.8581
178 FLF 0.8580
179 WDW 0.8579
180 UN4 0.8579
181 3Q0 0.8572
182 5V7 0.8569
183 7G0 0.8567
184 AZY 0.8565
185 Q9T 0.8561
186 AV6 0.8558
187 58N 0.8553
188 7FZ 0.8550
189 SDN 0.8543
190 CX6 0.8539
191 MHB 0.8536
192 28A 0.8535
193 FBC 0.8529
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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