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Receptor
PDB id Resolution Class Description Source Keywords
4J3L 2.09 Å EC: 2.4.2.30 TANKYRASE 2 IN COMPLEX WITH 3-CHLORO-N-(2-METHOXYETHYL)-4-(4 OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE HOMO SAPIENS RIBOSYLATION TRANSFERASE
Ref.: FRAGMENT-BASED LIGAND DESIGN OF NOVEL POTENT INHIBI TANKYRASES. J.MED.CHEM. V. 56 4497 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1203;
A:1202;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1201;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
AJ5 A:1204;
Valid;
none;
Kd = 0.016 uM
370.829 C20 H19 Cl N2 O3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J3L 2.09 Å EC: 2.4.2.30 TANKYRASE 2 IN COMPLEX WITH 3-CHLORO-N-(2-METHOXYETHYL)-4-(4 OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE HOMO SAPIENS RIBOSYLATION TRANSFERASE
Ref.: FRAGMENT-BASED LIGAND DESIGN OF NOVEL POTENT INHIBI TANKYRASES. J.MED.CHEM. V. 56 4497 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
2 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
3 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
4 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
5 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
6 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
7 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
8 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
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: AJ5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AJ5 1 1
2 AJ7 0.651685 0.764706
3 AJ8 0.618421 0.661017
4 AJ6 0.525641 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4J3L; Ligand: AJ5; Similar sites found with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 4j3l.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1XK9 P34 None
2 2BOI MFU None
3 4YJK URA 1.42857
4 3B82 NAD 2.38095
5 2YPI PGA 2.38095
6 3HB5 NAP 2.38095
7 2WN6 NDP 2.38095
8 3QPB URA 2.38095
9 2B56 U5P 2.85714
10 1OJZ NAD 2.85714
11 4Z9D NAD 2.85714
12 2Z3U CRR 2.85714
13 4RF7 ARG 2.85714
14 5EYW PGA 2.85714
15 4YC0 5OF 2.92887
16 1G51 AMP 3.33333
17 3TW1 AHN 3.33333
18 2QES ADE 3.33333
19 2A5F NAD 3.42857
20 1DTP APU 3.68421
21 1JAY F42 3.77358
22 1TOX NAD 3.80952
23 5H4S RAM 3.80952
24 6F5W KG1 3.80952
25 1SBR VIB 4
26 1QKQ MAN 4.22535
27 4H03 NAD 4.28571
28 1MJT ITU 4.28571
29 5H6S HDH 4.28571
30 4BI7 PGA 4.28571
31 1DTL BEP 4.34783
32 2XG5 EC2 4.7619
33 2XG5 EC5 4.7619
34 3ESS 18N 4.78261
35 2JDU MFU 5.21739
36 4FK7 P34 5.2381
37 2A9K NAD 5.2381
38 1GZF NIR 5.2381
39 1GZF NAD 5.2381
40 1GZF ADP 5.2381
41 3AYI HCI 5.2381
42 3AYI FAD 5.2381
43 3GD4 FAD 5.2381
44 2BTM PGA 5.71429
45 1YQT ADP 5.71429
46 4FXQ G9L 5.71429
47 5YSI NCA 5.92105
48 5ZJ5 NAI 6.17284
49 3Q9O NAD 6.19048
50 4TVD BGC 6.19048
51 3QH2 3NM 6.66667
52 4ZH7 FUC GAL NAG GAL FUC 6.66667
53 5EWK P34 7
54 1QDS PGA 7.14286
55 2ZX2 RAM 7.17949
56 5KJW 53C 7.61905
57 5DYO FLU 7.61905
58 2GAG FAD 8.09524
59 1HBK MYR 8.98876
60 4GN8 ASO 9.04762
61 4GK9 MAN BMA MAN MAN MAN 9.04762
62 2BOS GLA GAL GLC 10.2941
63 1XHL TNE 10.9524
64 2BHW XAT 10.9524
65 5AHO TLA 11.9048
66 1C96 FLC 11.9048
67 5ZYN FAD 12.381
68 1NW4 IMH 12.8571
69 2GPT SKM 12.8571
70 1OG1 TAD 17.1429
71 4XSH NAI 19.5238
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