Receptor
PDB id Resolution Class Description Source Keywords
6F23 1.84 Å EC: 3.6.1.55 COMPLEX BETWEEN MTH1 AND COMPOUND 16 (A 4-AMINO-7-AZAINDOLE DERIVATIVE) HOMO SAPIENS NUDIX NUCLEOTIDE HYDROLASE INHIBITOR ONCOLOGY HYDROLASE
Ref.: CREATION OF A NOVEL CLASS OF POTENT AND SELECTIVE M HOMOLOGUE 1 (MTH1) INHIBITORS USING FRAGMENT-BASED AND STRUCTURE-BASED DRUG DESIGN. J. MED. CHEM. V. 61 2533 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:205;
B:202;
B:204;
A:202;
A:206;
B:201;
A:204;
A:203;
B:206;
B:203;
B:205;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
C8Z B:200;
A:201;
 Valid;
Valid;
 none;
none;
 ic50 = 0.005 uM
263.337 C17 H17 N3 c1ccc...
GOL A:208;
A:207;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6US2 1.8 Å EC: 3.6.1.55 MTH1 IN COMPLEX WITH COMPOUND 5 HOMO SAPIENS HYDROLASE NUDT1 NUDIX HYDROLASE INHIBITOR HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT AND SELECTIVE MTH1 INHIBITORS F ONCOLOGY: ENABLING RAPID TARGET (IN)VALIDATION. ACS MED.CHEM.LETT. V. 11 358 2020
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6US4 ic50 = 13 nM GN6 C12 H8 Cl2 N4 c1cc(c(c(c....
2 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
3 5ANW Kd = 0.003 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
4 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
5 5ANV Kd = 0.0005 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
6 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
7 6AA4 ic50 = 0.47 uM MKS C24 H26 O6 CC(=CCc1c(....
8 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
9 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
10 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
11 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
12 6US3 ic50 = 81 nM 8JF C18 H17 N3 O Cc1cccc(c1....
13 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
14 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
15 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
16 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
17 6F20 Kd = 49.5 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
18 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
19 5ANU Kd = 0.0004 uM 58T C17 H19 N5 O4 CNc1c2c3nc....
20 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
21 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
22 5FSM Kd > 40 uM N91 C10 H11 N3 O CC(=O)Nc1c....
23 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
24 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
25 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
26 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
27 5FSN Kd = 1.7 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
28 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
29 5FSO Kd = 0.81 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
30 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
31 6AA5 ic50 = 0.052 uM MKU C24 H26 O6 CC(=CCc1c2....
32 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
33 5ANT Kd = 0.44 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
34 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
35 6US2 Ki = 5.2 pM S3O C18 H21 N3 O Cc1cccc(c1....
36 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
37 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
38 5FSL Kd = 24 uM UAN C7 H9 N5 O CNC1=Nc2c(....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 6US4 ic50 = 13 nM GN6 C12 H8 Cl2 N4 c1cc(c(c(c....
5 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
6 5ANW Kd = 0.003 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
7 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
8 5ANV Kd = 0.0005 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
9 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
10 6AA4 ic50 = 0.47 uM MKS C24 H26 O6 CC(=CCc1c(....
11 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
13 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
14 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
15 6US3 ic50 = 81 nM 8JF C18 H17 N3 O Cc1cccc(c1....
16 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
17 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
18 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
19 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
20 6F20 Kd = 49.5 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
21 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
22 5ANU Kd = 0.0004 uM 58T C17 H19 N5 O4 CNc1c2c3nc....
23 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
24 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
25 5FSM Kd > 40 uM N91 C10 H11 N3 O CC(=O)Nc1c....
26 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
27 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
28 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
29 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
30 5FSN Kd = 1.7 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
31 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5FSO Kd = 0.81 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
33 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
34 6AA5 ic50 = 0.052 uM MKU C24 H26 O6 CC(=CCc1c2....
35 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
36 5ANT Kd = 0.44 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
37 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
38 6US2 Ki = 5.2 pM S3O C18 H21 N3 O Cc1cccc(c1....
39 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
40 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
41 5FSL Kd = 24 uM UAN C7 H9 N5 O CNC1=Nc2c(....
42 6QVO - 6MA C11 H16 N5 O6 P CNc1c2c(nc....
43 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
44 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 6US4 ic50 = 13 nM GN6 C12 H8 Cl2 N4 c1cc(c(c(c....
5 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
6 5ANW Kd = 0.003 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
7 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
8 5ANV Kd = 0.0005 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
9 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
10 6AA4 ic50 = 0.47 uM MKS C24 H26 O6 CC(=CCc1c(....
11 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
13 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
14 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
15 6US3 ic50 = 81 nM 8JF C18 H17 N3 O Cc1cccc(c1....
16 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
17 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
18 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
19 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
20 6F20 Kd = 49.5 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
21 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
22 5ANU Kd = 0.0004 uM 58T C17 H19 N5 O4 CNc1c2c3nc....
23 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
24 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
25 5FSM Kd > 40 uM N91 C10 H11 N3 O CC(=O)Nc1c....
26 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
27 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
28 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
29 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
30 5FSN Kd = 1.7 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
31 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5FSO Kd = 0.81 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
33 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
34 6AA5 ic50 = 0.052 uM MKU C24 H26 O6 CC(=CCc1c2....
35 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
36 5ANT Kd = 0.44 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
37 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
38 6US2 Ki = 5.2 pM S3O C18 H21 N3 O Cc1cccc(c1....
39 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
40 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
41 5FSL Kd = 24 uM UAN C7 H9 N5 O CNC1=Nc2c(....
42 6QVO - 6MA C11 H16 N5 O6 P CNc1c2c(nc....
43 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
44 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C8Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 C8Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: C8Z; Similar ligands found: 34
No: Ligand Similarity coefficient
1 C9B 0.9880
2 B00 0.9043
3 U8K 0.9005
4 MYT 0.8994
5 PY1 0.8981
6 25K 0.8954
7 G1N 0.8883
8 BC3 0.8846
9 SFQ 0.8844
10 SFY 0.8821
11 43P 0.8817
12 M77 0.8816
13 2AN 0.8787
14 1QJ 0.8781
15 XDH 0.8780
16 ONZ 0.8755
17 JAK 0.8739
18 AX5 0.8713
19 TCW 0.8709
20 7G5 0.8707
21 EGT 0.8673
22 9E3 0.8669
23 7Z9 0.8664
24 0QR 0.8662
25 DBM 0.8648
26 GA2 0.8645
27 LRT 0.8644
28 QNI 0.8628
29 GZV 0.8621
30 0D1 0.8584
31 E44 0.8570
32 6HM 0.8548
33 E3Y 0.8537
34 HRC 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6US2; Ligand: S3O; 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: 6us2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback