Receptor
PDB id Resolution Class Description Source Keywords
6T2H 1.41 Å EC: 3.1.1.98 FURANO[2,3-D]PRYMIDINE AMIDES AS NOTUM INHIBITORS HOMO SAPIENS SUBSTRATE HYDROLASE
Ref.: SCAFFOLD-HOPPING IDENTIFIES FURANO[2,3-D]PYRIMIDINE AS POTENT NOTUM INHIBITORS. BIOORG.MED.CHEM.LETT. V. 30 26751 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:523;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:504;
A:506;
A:509;
A:503;
A:507;
A:508;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:522;
A:516;
A:514;
A:518;
A:510;
A:517;
A:519;
A:515;
A:513;
A:520;
A:521;
A:511;
A:512;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
DMS A:502;
A:501;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
M9N A:524;
Valid;
none;
submit data
278.779 C9 H11 Cl N2 O2 S2 Cc1c(...
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: M9N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M9N 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M9N; Similar ligands found: 144
No: Ligand Similarity coefficient
1 CX4 0.9257
2 EYM 0.9156
3 IOP 0.9147
4 34L 0.9118
5 ET0 0.9080
6 22L 0.9064
7 EYA 0.9048
8 F5C 0.9021
9 9BF 0.9019
10 HWH 0.8986
11 R4E 0.8977
12 67Y 0.8977
13 PLP 0.8970
14 SU9 0.8966
15 DDC 0.8956
16 EY7 0.8941
17 O2Y 0.8941
18 ASE 0.8939
19 ZIP 0.8937
20 JTF 0.8937
21 1X8 0.8936
22 9F8 0.8929
23 2GQ 0.8924
24 3GX 0.8922
25 TRP 0.8909
26 28S 0.8893
27 YEX 0.8892
28 0H5 0.8890
29 5WM 0.8890
30 MBP 0.8888
31 PMP 0.8885
32 57D 0.8884
33 52F 0.8879
34 2UD 0.8876
35 YE7 0.8866
36 1FE 0.8863
37 5NN 0.8852
38 OTA 0.8851
39 GJK 0.8851
40 AXX 0.8833
41 KOM 0.8833
42 F40 0.8824
43 54X 0.8824
44 AMR 0.8817
45 7I2 0.8812
46 1QV 0.8810
47 FER 0.8810
48 OPA 0.8803
49 64F 0.8796
50 NPL 0.8789
51 4B0 0.8788
52 ML1 0.8786
53 5P3 0.8784
54 DXK 0.8779
55 Q5M 0.8779
56 SRO 0.8777
57 JY2 0.8775
58 BHF 0.8773
59 3D8 0.8770
60 39Z 0.8759
61 SXX 0.8756
62 8RK 0.8752
63 M9K 0.8752
64 VM1 0.8750
65 MFZ 0.8749
66 H35 0.8748
67 LTN 0.8745
68 ONZ 0.8738
69 A73 0.8738
70 JHY 0.8734
71 3JC 0.8734
72 3WL 0.8726
73 47V 0.8724
74 DFL 0.8723
75 7L4 0.8722
76 ALN 0.8722
77 WLH 0.8720
78 AGI 0.8720
79 6XC 0.8715
80 2JK 0.8715
81 1V1 0.8714
82 G6P 0.8712
83 LF5 0.8710
84 ZEA 0.8709
85 PXP 0.8707
86 2T4 0.8701
87 B0K 0.8701
88 3IL 0.8698
89 7M5 0.8693
90 CIY 0.8681
91 L07 0.8676
92 X0T 0.8674
93 X8E 0.8673
94 BK9 0.8671
95 C4E 0.8670
96 P4L 0.8668
97 AZY 0.8660
98 3SU 0.8653
99 1QP 0.8652
100 B2E 0.8650
101 EXL 0.8650
102 VT3 0.8647
103 1V3 0.8643
104 KMP 0.8643
105 9JT 0.8642
106 4Z9 0.8640
107 HA6 0.8639
108 7M2 0.8637
109 C9E 0.8633
110 TQ1 0.8627
111 1V4 0.8625
112 6DQ 0.8624
113 DX2 0.8624
114 5FL 0.8622
115 BB4 0.8621
116 PIQ 0.8621
117 5F5 0.8614
118 64E 0.8612
119 QR2 0.8609
120 EVO 0.8609
121 5E5 0.8608
122 BG6 0.8607
123 78P 0.8605
124 5V7 0.8605
125 N7I 0.8602
126 5F8 0.8600
127 TCR 0.8588
128 CDJ 0.8582
129 5WS 0.8580
130 HMZ 0.8579
131 HH6 0.8577
132 SZ5 0.8573
133 JXT 0.8566
134 SNY 0.8560
135 DHC 0.8559
136 EMU 0.8557
137 3F4 0.8556
138 2AN 0.8551
139 LR2 0.8549
140 UXH 0.8532
141 ZHA 0.8531
142 AC2 0.8526
143 NBV 0.8525
144 EBQ 0.8521
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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