Receptor
PDB id Resolution Class Description Source Keywords
5HZX 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ZEBRAFISH MTH1 IN COMPLEX WITH TH588 DANIO RERIO INHIBITOR COMPLEX MTH1 TH588 HYDROLASE
Ref.: HYPOXIC SIGNALING AND THE CELLULAR REDOX TUMOR ENVI DETERMINE SENSITIVITY TO MTH1 INHIBITION. CANCER RES. V. 76 2366 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:202;
B:203;
A:203;
A:204;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2GE B:201;
A:201;
Valid;
Valid;
none;
none;
ic50 = 2.8 nM
295.167 C13 H12 Cl2 N4 c1cc(...
ACT B:204;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:205;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEG A:206;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HZX 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ZEBRAFISH MTH1 IN COMPLEX WITH TH588 DANIO RERIO INHIBITOR COMPLEX MTH1 TH588 HYDROLASE
Ref.: HYPOXIC SIGNALING AND THE CELLULAR REDOX TUMOR ENVI DETERMINE SENSITIVITY TO MTH1 INHIBITION. CANCER RES. V. 76 2366 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 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 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
4 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
5 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
6 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
7 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
8 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
9 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
10 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
11 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
13 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
14 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
15 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
16 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
17 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
18 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
19 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
20 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
21 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
22 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
23 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
24 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
25 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
4 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
5 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
6 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
7 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
8 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
9 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
10 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
11 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
13 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
14 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
15 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
16 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
17 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
18 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
19 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
20 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
21 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
22 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
23 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
24 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
25 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2GE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2GE 1 1
2 2GD 0.649123 0.860465
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HZX; Ligand: 2GE; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 5hzx.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.03087 0.40866 None
2 4IPH 1FJ 0.02436 0.40098 None
3 1NFS DED 0.005288 0.42117 1.13636
4 1Y0G 8PP 0.04415 0.405 1.13636
5 3OZV ECN 0.04091 0.41153 2.27273
6 4B1L FRU 0.007779 0.41492 2.42424
7 3KA2 2NC 0.03316 0.4172 2.84091
8 4OCT AKG 0.004833 0.41598 3.40909
9 3FW4 CAQ 0.002046 0.45437 3.97727
10 3OPT AKG 0.003053 0.43809 3.97727
11 2OS2 OGA 0.00316 0.43695 3.97727
12 2YBP 2HG 0.003708 0.43337 3.97727
13 1OBD ATP 0.002582 0.43128 3.97727
14 5F3I 5UJ 0.02355 0.40576 3.97727
15 4YLL 4E3 0.007733 0.42259 4.54545
16 2ICK DMA 0.00583 0.41463 4.54545
17 2QZ3 XYP XYP XYP 0.01053 0.41434 4.54545
18 3OFM 4B0 0.007067 0.4107 4.54545
19 4GYI ADP 0.006566 0.403 4.54545
20 5HCY 60D 0.02576 0.41743 5.11364
21 1V8B NAD 0.02373 0.41461 5.11364
22 2QZZ NAP 0.03994 0.40375 5.11364
23 4BVA T3 0.04276 0.40311 5.11364
24 5FLJ QUE 0.01877 0.40202 5.11364
25 5EW9 5VC 0.005979 0.4816 5.68182
26 3AVR OGA 0.0006737 0.47063 5.68182
27 3AVS OGA 0.0003639 0.46194 5.68182
28 4DE9 VTP 0.007972 0.43212 5.68182
29 2ZYI STE 0.009264 0.42189 5.68182
30 3AMN CBK 0.01222 0.4144 5.68182
31 3AMN CBI 0.01222 0.4144 5.68182
32 5MZI FAD 0.04911 0.41389 5.68182
33 5HES 032 0.01194 0.41331 5.68182
34 3IX8 TX3 0.02386 0.40283 5.78035
35 1TT8 PHB 0.003327 0.44551 6.09756
36 4Q0K GA3 0.01294 0.4005 6.17284
37 5A3T MMK 0.02743 0.40485 6.25
38 1SGJ OAA 0.009165 0.40169 6.25
39 1OX5 1PR 0.005516 0.4375 6.81818
40 3QP8 HL0 0.005459 0.4226 6.81818
41 1ODM ASV 0.0221 0.4031 6.81818
42 5E9X 5LA 0.03692 0.40156 6.81818
43 2AG4 OLA 0.04604 0.41291 7.31707
44 2AG4 LP3 0.04985 0.41291 7.31707
45 3V4S ATP 0.009534 0.41645 7.38636
46 3V4S ADP 0.04131 0.40005 7.38636
47 3ETH ATP 0.0149 0.40695 9.09091
48 2Q8E OGA 0.003706 0.40318 9.09091
49 2Q8C AKG 0.01474 0.40165 9.09091
50 2P5B OGA 0.01106 0.40152 9.09091
51 5A5W GUO 0.01952 0.42195 10.2273
52 5IH9 6BF 0.02428 0.41204 10.2273
53 2E27 AB0 0.008369 0.40724 10.3175
54 1T0S BML 0.00165 0.45621 10.7955
55 1RX0 FAD 0.01619 0.42113 11.9318
56 5DQ8 FLF 0.01804 0.40602 13.0682
57 1R5L VIV 0.004348 0.43818 13.6364
58 4FHD 0TT 0.01791 0.41548 14.2045
59 4FHD EEM 0.01791 0.41548 14.2045
60 2PYW ADP 0.01667 0.40288 14.7727
61 2PVN P63 0.02341 0.4059 16.4773
62 5TFZ 7BC 0.00317 0.41862 16.6667
63 1RYA GDP 0.004481 0.43908 19.375
64 5DEQ ARA 0.002313 0.42463 24.4318
65 3A6T 8OG 0.001495 0.41853 26.3566
66 1SU2 ATP 0.01577 0.40042 37.7358
Pocket No.: 2; Query (leader) PDB : 5HZX; Ligand: 2GE; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5hzx.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OZV FAD 0.03685 0.41472 2.27273
2 1IIU RTL 0.01085 0.41369 2.29885
3 3DLG GWE 0.02874 0.42733 5.11364
4 2V58 LZJ 0.04576 0.405 5.11364
5 1QKQ MAN 0.009338 0.42043 6.33803
6 2QCS ANP 0.02399 0.40271 6.81818
7 4CRL C1I 0.03706 0.4004 7.38636
8 3VQ2 LP4 LP5 MYR DAO 0.04382 0.40518 7.63889
9 4HKP TKW 0.01101 0.41505 11.9318
10 4FE2 AIR 0.00776 0.40637 11.9318
11 4IAE 1DX 0.04014 0.4007 11.9318
12 5U98 1KX 0.02014 0.43383 12.9964
13 2NTK IMP 0.004698 0.42362 14.7727
14 5ISY NAD 0.00995 0.40369 21.5909
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