Receptor
PDB id Resolution Class Description Source Keywords
5FSK 1.56 Å EC: 3.6.1.- MTH1 SUBSTRATE RECOGNITION: COMPLEX WITH 8-OXO-DGTP. HOMO SAPIENS HYDROLASE NUDT1
Ref.: MTH1 SUBSTRATE RECOGNITION--AN EXAMPLE OF SPECIFIC PROMISCUITY. PLOS ONE V. 11 51154 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H6Y A:1157;
Valid;
none;
submit data
523.18 C10 H16 N5 O14 P3 c1nc(...
ACT A:1158;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ANU 1.8 Å EC: 3.6.1.- MTH1 IN COMPLEX WITH COMPOUND 15 HOMO SAPIENS HYDROLASE NUDT1 INHIBITOR
Ref.: POTENT AND SELECTIVE INHIBITORS OF MTH1 PROBE ITS R CANCER CELL SURVIVAL. J.MED.CHEM. V. 59 2346 2016
Members (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
2 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
3 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
4 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
5 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
6 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
7 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
8 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
9 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
10 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
11 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
13 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
14 6F20 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
15 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
16 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
17 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
18 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
19 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
20 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
21 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
22 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
23 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
24 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
25 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
26 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
27 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
28 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
29 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
30 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
31 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
33 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 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 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
5 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
6 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
7 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
8 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
9 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
10 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
11 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
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 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
18 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
19 5ANU ic50 = 0.5 nM 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 = 95 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 ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
28 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
29 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
30 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
31 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
32 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
33 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
34 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
35 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
36 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
37 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
38 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
5 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
6 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
7 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
8 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
9 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
10 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
11 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
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 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
18 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
19 5ANU ic50 = 0.5 nM 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 = 95 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 ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
28 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
29 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
30 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
31 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
32 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
33 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
34 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
35 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
36 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
37 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
38 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H6Y; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 H6Y 1 1
2 8OD 0.907895 1
3 8OP 0.794872 0.986111
4 8OX 0.675325 0.863014
5 8DD 0.574468 0.934211
6 8GT 0.536842 0.85
7 UTP 0.48913 0.851351
8 G8D 0.484536 0.85
9 CTP 0.463158 0.855263
10 HF4 0.463158 0.855263
11 7DT 0.444444 0.931507
12 NUP 0.428571 0.855263
13 MGT 0.428571 0.77907
14 UDP 0.425532 0.851351
15 ATP 0.42 0.945205
16 HEJ 0.42 0.945205
17 GTP 0.419048 0.946667
18 BMP 0.417582 0.828947
19 5FA 0.415842 0.945205
20 AQP 0.415842 0.945205
21 UP5 0.411765 0.921053
22 OMP 0.410526 0.815789
23 6AU 0.410526 0.815789
24 7D4 0.41 0.857143
25 JW5 0.408602 0.805195
26 S5P 0.402174 0.7875
27 CDP 0.402062 0.855263
28 BMQ 0.4 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ANU; Ligand: 58T; 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: 5anu.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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