Receptor
PDB id Resolution Class Description Source Keywords
4I9I 2.4 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 4 HOMO SAPIENS TANKYRASE PARP INHIBITOR TRANSFERASE-TRANSFERASE INHIBITO
Ref.: DISCOVERY OF A CLASS OF NOVEL TANKYRASE INHIBITORS TO BOTH THE NICOTINAMIDE POCKET AND THE INDUCED POC J.MED.CHEM. V. 56 1341 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DY A:1402;
D:1402;
C:1402;
B:1402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.008 uM
442.467 C25 H22 N4 O4 COc1c...
ZN A:1401;
B:1401;
C:1401;
D:1401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MSG 1.8 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 22 HOMO SAPIENS TANKYRASE PARP INHIBITOR TRANSFERASE-TRANSFERASE INHIBITO
Ref.: DEVELOPMENT OF NOVEL DUAL BINDERS AS POTENT, SELECT ORALLY BIOAVAILABLE TANKYRASE INHIBITORS. J.MED.CHEM. V. 56 10003 2013
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
2 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
3 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
4 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
5 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
6 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
7 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
8 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
9 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
10 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
11 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
12 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
13 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
14 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
15 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
16 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
17 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
18 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
19 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
20 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
21 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
70% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
13 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
14 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
15 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
16 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
17 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
18 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
19 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
20 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
21 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
22 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
23 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
24 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
25 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
26 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
27 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
28 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
29 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
30 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
31 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
32 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
33 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
34 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
35 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
36 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
37 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
38 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
39 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
40 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
41 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
42 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
43 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
44 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
45 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
46 5OWS - F37 C18 H14 N4 O3 C[C@@]1(C(....
47 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
48 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
49 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
50 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
51 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
52 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
53 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
54 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
55 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
56 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
57 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
58 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
59 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
60 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
83 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
84 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
85 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
86 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
87 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
88 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
89 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
13 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
14 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
15 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
16 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
17 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
18 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
19 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
20 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
21 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
22 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
23 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
24 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
25 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
26 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
27 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
28 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
29 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
30 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
31 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
32 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
33 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
34 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
35 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
36 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
37 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
38 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
39 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
40 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
41 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
42 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
43 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
44 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
45 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
46 5OWS - F37 C18 H14 N4 O3 C[C@@]1(C(....
47 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
48 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
49 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
50 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
51 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
52 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
53 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
54 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
55 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
56 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
57 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
58 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
59 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
60 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
83 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
84 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
85 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
86 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
87 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
88 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
89 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
90 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
91 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
92 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
93 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
94 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
95 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DY; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 1DY 1 1
2 2C8 0.555556 0.737705
3 M00 0.473684 0.75
4 8ME 0.469388 0.781818
5 5ME 0.469388 0.781818
6 1DC 0.454545 0.796296
7 MEJ 0.444444 0.811321
8 1V9 0.435644 0.796296
9 1VA 0.413462 0.775862
10 1VD 0.40367 0.698413
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MSG; Ligand: 2C6; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4msg.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3ESS 18N 4.60829
Pocket No.: 2; Query (leader) PDB : 4MSG; Ligand: 2C6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4msg.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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