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 14 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 (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
13 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
14 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
15 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
16 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
17 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
18 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
19 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
20 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
21 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
22 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
23 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
24 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
25 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
26 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
27 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
28 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
29 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
30 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
31 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
32 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
33 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
34 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
35 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
36 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
37 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
38 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
39 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
40 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
41 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
42 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
43 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
44 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
45 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
46 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
47 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
48 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
49 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
50 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
51 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
52 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
53 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
54 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
55 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
56 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
57 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
58 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
59 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
60 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
61 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
62 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
63 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
64 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
65 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
66 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
67 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
68 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
69 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
70 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
71 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
72 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
73 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
74 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
75 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
76 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
77 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
78 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
79 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
80 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
81 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
82 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
83 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
84 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
85 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
13 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
14 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
15 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
16 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
17 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
18 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
19 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
20 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
21 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
22 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
23 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
24 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
25 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
26 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
27 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
28 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
29 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
30 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
31 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
32 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
33 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
34 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
35 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
36 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
37 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
38 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
39 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
40 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
41 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
42 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
43 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
44 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
45 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
46 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
47 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
48 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
49 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
50 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
51 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
52 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
53 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
54 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
55 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
56 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
57 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
58 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
59 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
60 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
61 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
62 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
63 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
64 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
65 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
66 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
67 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
68 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
69 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
70 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
71 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
72 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
73 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
74 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
75 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
76 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
77 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
78 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
79 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
80 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
81 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
82 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
83 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
84 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
85 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
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: 32
This union binding pocket(no: 1) in the query (biounit: 4j3l.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XK9 P34 0.0000004444 0.5936 None
2 4YJK URA 0.02536 0.40241 1.42857
3 3B82 NAD 0.0000003289 0.60482 2.38095
4 2YPI PGA 0.005459 0.42259 2.38095
5 2WN6 NDP 0.002521 0.40949 2.38095
6 1OJZ NAD 0.001844 0.42694 2.85714
7 4Z9D NAD 0.0008205 0.42644 2.85714
8 5EYW PGA 0.0192 0.4003 2.85714
9 4YC0 5OF 0.000001384 0.5152 2.92887
10 2QES ADE 0.01317 0.41337 3.33333
11 2A5F NAD 0.0001297 0.46442 3.42857
12 1DTP APU 0.000845 0.44604 3.68421
13 1TOX NAD 0.0000148 0.40072 3.80952
14 4H03 NAD 0.002986 0.4218 4.28571
15 2XG5 EC2 0.01416 0.40733 4.7619
16 2XG5 EC5 0.01416 0.40733 4.7619
17 3ESS 18N 0.000000005324 0.75511 4.78261
18 2A9K NAD 0.0002931 0.46847 5.2381
19 1GZF NAD 0.0004511 0.45807 5.2381
20 1GZF ADP 0.0003964 0.45605 5.2381
21 3GD4 FAD 0.02527 0.40083 5.2381
22 2BTM PGA 0.009517 0.41539 5.71429
23 4FXQ G9L 0.0003846 0.40715 5.71429
24 3Q9O NAD 0.0000007414 0.58373 6.19048
25 5EWK P34 0.0006987 0.48157 7
26 2ZX2 RAM 0.03308 0.40091 7.17949
27 5KJW 53C 0.008341 0.42128 7.61905
28 2GAG FAD 0.03001 0.40422 8.09524
29 5AHO TLA 0.004075 0.43586 11.9048
30 2GPT SKM 0.02143 0.40215 12.8571
31 1OG1 TAD 0.00007616 0.49445 17.1429
32 4XSH NAI 0.0003169 0.42515 19.5238
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