Receptor
PDB id Resolution Class Description Source Keywords
4bu6 1.8 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 2-(4- AMINOPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE HOMO SAPIENS TRANSFERASE DIPHTHERIA TOXIN LIKE FOLD ADP-RIBOSYLATION I
Ref.: PARA-SUBSTITUTED 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-O POTENT AND SELECTIVE TANKYRASE INHIBITORS. CHEMMEDCHEM V. 8 1978 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2163;
B:2163;
B:2164;
A:2164;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
RGK B:2165;
A:2165;
 Valid;
Valid;
 none;
none;
 ic50 = 73 nM
237.257 C14 H11 N3 O c1ccc...
GOL A:2166;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:2162;
B:2162;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BUY 1.9 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 5-MET (4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)IMIDAZOLIDINE-2,4- HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FRIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PARA-SUBSTITUTED 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-O POTENT AND SELECTIVE TANKYRASE INHIBITORS. CHEMMEDCHEM V. 8 1978 2013
Members (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 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 - KC8 C18 H16 N4 O2 C[C@@]1(CN....
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....
70% Homology Family (90)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6QXU ic50 = 7 nM JKN C17 H14 F2 N2 O2 CC(C)(c1cc....
2 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
3 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
4 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
5 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
6 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
7 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
8 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
9 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
10 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
11 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
12 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
13 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
14 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
15 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
16 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
17 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
18 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
19 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
20 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
21 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
22 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
23 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
24 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
25 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
26 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
27 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
28 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
29 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
30 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
31 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
32 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
33 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
34 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
35 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
36 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
37 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
38 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
39 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
40 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
41 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
42 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
43 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
44 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
45 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
46 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
47 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
48 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
49 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
50 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
51 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
52 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
53 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
54 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
55 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
56 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
57 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
58 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
59 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
60 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
61 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
62 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
63 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
64 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
65 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
66 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
67 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
68 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
69 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
70 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
71 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
72 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
73 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
74 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
75 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
76 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
77 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
78 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
79 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
80 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
81 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
82 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
83 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
84 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
85 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
86 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
87 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
88 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
89 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
90 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (97)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QXU ic50 = 7 nM JKN C17 H14 F2 N2 O2 CC(C)(c1cc....
2 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
3 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
4 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
5 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
6 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
7 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
8 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
9 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
10 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
11 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
12 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
13 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
14 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
15 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
16 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
17 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
18 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
19 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
20 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
21 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
22 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
23 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
24 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
25 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
26 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
27 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
28 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
29 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
30 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
31 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
32 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
33 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
34 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
35 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
36 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
37 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
38 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
39 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
40 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
41 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
42 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
43 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
44 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
45 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
46 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
47 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
48 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
49 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
50 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
51 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
52 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
53 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
54 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
55 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
56 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
57 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
58 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
59 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
60 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
61 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
62 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
63 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
64 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
65 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
66 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
67 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
68 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
69 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
70 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
71 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
72 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
73 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
74 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
75 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
76 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
77 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
78 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
79 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
80 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
81 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
82 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
83 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
84 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
85 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
86 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
87 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
88 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
89 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
90 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
91 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
92 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
93 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
94 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
95 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
96 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
97 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RGK; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 RGK 1 1
2 25F 0.711538 0.825
3 08C 0.703704 0.767442
4 91F 0.698113 0.785714
5 SZ5 0.698113 0.891892
6 3F4 0.698113 0.829268
7 F40 0.686275 0.916667
8 29F 0.672727 0.804878
9 06R 0.672727 0.804878
10 27F 0.660714 0.891892
11 97H 0.660714 0.972973
12 F36 0.649123 0.825
13 9AQ 0.644068 0.717391
14 9A8 0.644068 0.733333
15 9AW 0.627119 0.891892
16 9C8 0.616667 0.723404
17 W2E 0.606557 0.75
18 F37 0.603175 0.62963
19 9B2 0.596774 0.708333
20 32F 0.59375 0.653846
21 97Z 0.587302 0.62963
22 9C5 0.569231 0.614035
23 9AN 0.566667 0.809524
24 9CE 0.553571 0.9
25 97K 0.537313 0.772727
26 JQF 0.536232 0.744681
27 16I 0.521127 0.795455
28 AQO 0.481481 0.825
29 RJN 0.480519 0.666667
30 MEW 0.428571 0.837838
Similar Ligands (3D)
Ligand no: 1; Ligand: RGK; Similar ligands found: 736
No: Ligand Similarity coefficient
1 DFL 1.0000
2 1V1 1.0000
3 20D 1.0000
4 A73 1.0000
5 NKI 0.9971
6 E9L 0.9962
7 H2W 0.9944
8 CDJ 0.9929
9 W8L 0.9918
10 7L4 0.9909
11 M3W 0.9889
12 VT3 0.9870
13 A63 0.9869
14 1UZ 0.9814
15 5WW 0.9800
16 6BK 0.9781
17 6DQ 0.9735
18 WLH 0.9731
19 IDZ 0.9721
20 P4L 0.9716
21 1V4 0.9710
22 AGI 0.9691
23 O9T 0.9689
24 O9Z 0.9687
25 3GX 0.9684
26 1HP 0.9638
27 YE7 0.9635
28 1V3 0.9630
29 5NN 0.9629
30 DFV 0.9629
31 1UT 0.9602
32 1V0 0.9596
33 LI7 0.9588
34 O53 0.9580
35 1UR 0.9573
36 1V8 0.9563
37 LU2 0.9558
38 NAR 0.9546
39 338 0.9518
40 272 0.9515
41 DXK 0.9514
42 BJ4 0.9510
43 7LU 0.9508
44 F18 0.9491
45 HRD 0.9491
46 U13 0.9489
47 C4E 0.9488
48 UAY 0.9484
49 VBC 0.9483
50 JSX 0.9481
51 S1D 0.9480
52 57D 0.9475
53 PIQ 0.9475
54 5ZM 0.9469
55 H75 0.9469
56 SGW 0.9463
57 DDC 0.9458
58 2QU 0.9457
59 0DF 0.9457
60 2D2 0.9452
61 NU3 0.9452
62 5E5 0.9445
63 3WL 0.9432
64 2GQ 0.9431
65 S98 0.9430
66 4ZF 0.9427
67 Q0K 0.9425
68 6QT 0.9423
69 CWE 0.9421
70 HH6 0.9419
71 5B2 0.9419
72 0OK 0.9414
73 0UL 0.9411
74 2WU 0.9410
75 ZRK 0.9403
76 L2K 0.9398
77 A6W 0.9393
78 G2V 0.9392
79 ZRL 0.9390
80 697 0.9388
81 3D8 0.9388
82 A64 0.9380
83 LR2 0.9376
84 D64 0.9375
85 6JM 0.9375
86 4AU 0.9374
87 AVX 0.9369
88 1Q4 0.9365
89 6TJ 0.9365
90 1R5 0.9362
91 O9Q 0.9357
92 5P3 0.9355
93 LIG 0.9353
94 5C1 0.9353
95 SNJ 0.9351
96 8M5 0.9350
97 7EH 0.9349
98 3WK 0.9345
99 S60 0.9338
100 2JX 0.9336
101 BGU 0.9324
102 196 0.9324
103 9JT 0.9323
104 4FF 0.9322
105 QUE 0.9321
106 ZEA 0.9320
107 TVZ 0.9317
108 4GU 0.9316
109 A9B 0.9315
110 GEN 0.9311
111 78Y 0.9309
112 KMP 0.9304
113 CUE 0.9298
114 J8D 0.9297
115 ZAR 0.9296
116 B7H 0.9296
117 397 0.9296
118 H35 0.9294
119 U4J 0.9294
120 JCZ 0.9287
121 FYR 0.9286
122 18E 0.9285
123 MBP 0.9279
124 2P3 0.9278
125 FCW 0.9278
126 JF8 0.9276
127 NIF 0.9272
128 5WT 0.9268
129 NRA 0.9264
130 47V 0.9260
131 FSE 0.9260
132 833 0.9259
133 OTA 0.9255
134 2QV 0.9254
135 H32 0.9253
136 AUY 0.9253
137 EMU 0.9250
138 MR4 0.9246
139 COL 0.9246
140 CX6 0.9240
141 IKY 0.9239
142 NYJ 0.9239
143 BUX 0.9235
144 WG8 0.9232
145 0SY 0.9231
146 3JC 0.9231
147 1FE 0.9229
148 MRI 0.9227
149 MHB 0.9227
150 AVA 0.9226
151 31F 0.9225
152 LUM 0.9223
153 7G2 0.9223
154 7G0 0.9222
155 IY5 0.9219
156 AP6 0.9216
157 0NJ 0.9214
158 TRP 0.9213
159 LWS 0.9211
160 5ER 0.9210
161 ZTW 0.9208
162 1EL 0.9208
163 1FL 0.9206
164 YE6 0.9204
165 47X 0.9201
166 28A 0.9200
167 JRO 0.9197
168 FHI 0.9196
169 L3L 0.9196
170 3CA 0.9193
171 XAV 0.9192
172 MR5 0.9191
173 5TU 0.9191
174 5E1 0.9190
175 0K7 0.9186
176 4K2 0.9186
177 OSY 0.9185
178 6H2 0.9182
179 NE2 0.9176
180 2ZI 0.9174
181 F08 0.9173
182 5VU 0.9172
183 40N 0.9167
184 LVY 0.9166
185 LL1 0.9165
186 5OR 0.9163
187 P7V 0.9162
188 BBY 0.9161
189 DH2 0.9158
190 4NR 0.9157
191 FT6 0.9156
192 EES 0.9155
193 II4 0.9155
194 53X 0.9154
195 3WJ 0.9154
196 IMK 0.9151
197 6JP 0.9150
198 5V7 0.9149
199 S0D 0.9149
200 3TI 0.9144
201 CBE 0.9144
202 JFS 0.9142
203 6JO 0.9139
204 BIO 0.9139
205 BRY 0.9138
206 5FL 0.9137
207 0LO 0.9137
208 IQW 0.9137
209 C0V 0.9135
210 8HH 0.9135
211 IPJ 0.9133
212 5DE 0.9132
213 4L2 0.9129
214 H4B 0.9128
215 Q4G 0.9128
216 IQQ 0.9128
217 Q2S 0.9127
218 QC1 0.9125
219 6B5 0.9124
220 A05 0.9124
221 3WN 0.9122
222 3WO 0.9122
223 3SU 0.9121
224 1SF 0.9119
225 P4T 0.9119
226 5F8 0.9118
227 4CN 0.9118
228 DQH 0.9118
229 OPA 0.9117
230 L5D 0.9116
231 NPZ 0.9114
232 PRL 0.9114
233 1DR 0.9114
234 HUL 0.9114
235 WDW 0.9114
236 XYP XYP 0.9113
237 HRM 0.9111
238 AV6 0.9110
239 C0W 0.9110
240 U14 0.9110
241 041 0.9108
242 TH1 0.9106
243 121 0.9104
244 OLU 0.9104
245 124 0.9102
246 Q5M 0.9099
247 4FC 0.9098
248 3AK 0.9098
249 7FC 0.9096
250 4G2 0.9095
251 ITE 0.9095
252 JF5 0.9093
253 UN4 0.9093
254 AOY 0.9091
255 7FZ 0.9089
256 EI1 0.9088
257 CMG 0.9088
258 M3F 0.9087
259 2UV 0.9086
260 X2M 0.9086
261 801 0.9084
262 MYC 0.9084
263 A5H 0.9080
264 NAL 0.9077
265 AX1 0.9076
266 IDD 0.9076
267 120 0.9073
268 XDL XYP 0.9071
269 5E2 0.9069
270 UN3 0.9069
271 363 0.9068
272 KLV 0.9067
273 P83 0.9067
274 R4E 0.9067
275 6C8 0.9066
276 GN5 0.9060
277 J84 0.9060
278 1XS 0.9057
279 EAT 0.9057
280 FCD 0.9057
281 IQZ 0.9054
282 1AJ 0.9053
283 BBP 0.9050
284 LC1 0.9048
285 KWB 0.9047
286 62D 0.9045
287 D25 0.9043
288 EV2 0.9042
289 CR4 0.9038
290 3G5 0.9038
291 PCQ 0.9038
292 49P 0.9035
293 NIY 0.9034
294 AJ4 0.9034
295 RF2 0.9031
296 5TZ 0.9031
297 CC6 0.9029
298 LZ7 0.9028
299 IXM 0.9026
300 OA4 0.9026
301 FY8 0.9025
302 5S9 0.9024
303 9OF 0.9024
304 KLE 0.9023
305 JMG 0.9023
306 122 0.9023
307 AQN 0.9020
308 XIF XYP 0.9019
309 B21 0.9019
310 M4N 0.9018
311 XYP XDN 0.9017
312 3VQ 0.9016
313 RSV 0.9016
314 NEU 0.9014
315 BVS 0.9013
316 72H 0.9013
317 CZ0 0.9011
318 4UM 0.9010
319 38E 0.9009
320 BMZ 0.9009
321 3Q0 0.9009
322 DX8 0.9008
323 108 0.9008
324 XIL 0.9006
325 8G6 0.9006
326 U12 0.9005
327 BMC 0.9002
328 IOP 0.9000
329 RVE 0.9000
330 B4L 0.8999
331 8CC 0.8999
332 XYP XIF 0.8997
333 ERZ 0.8997
334 SDN 0.8996
335 QIV 0.8994
336 MR6 0.8993
337 QR2 0.8993
338 WA2 0.8992
339 SAK 0.8992
340 789 0.8992
341 TCR 0.8991
342 DX7 0.8991
343 AJG 0.8991
344 LJ3 0.8990
345 CC5 0.8989
346 4F8 0.8989
347 GF7 0.8989
348 FC2 0.8989
349 MRE 0.8988
350 MJW 0.8988
351 XYS XYS 0.8988
352 SSY 0.8986
353 VM1 0.8986
354 4Z9 0.8984
355 5H6 0.8983
356 A9E 0.8982
357 5DN 0.8982
358 YZ9 0.8982
359 NVS 0.8982
360 28B 0.8981
361 39Z 0.8980
362 6XC 0.8973
363 AJD 0.8972
364 XZ1 0.8971
365 ODK 0.8970
366 MYU 0.8970
367 ZZA 0.8969
368 8UY 0.8966
369 NW1 0.8966
370 244 0.8966
371 LFN 0.8966
372 DX2 0.8965
373 0MB 0.8965
374 K7H 0.8965
375 XDN XYP 0.8965
376 ARJ 0.8963
377 0H5 0.8962
378 AUV 0.8961
379 4HG 0.8960
380 XEV 0.8959
381 2Q0 0.8956
382 ZSP 0.8956
383 5TO 0.8955
384 H2B 0.8955
385 6P3 0.8953
386 IRH 0.8951
387 PJK 0.8951
388 JTA 0.8951
389 JKN 0.8950
390 UN9 0.8949
391 BXZ 0.8949
392 QS4 0.8948
393 QUG 0.8946
394 GNV 0.8945
395 AKD 0.8945
396 E6Q 0.8943
397 ECZ 0.8941
398 135 0.8940
399 96Z 0.8940
400 90G 0.8940
401 AXX 0.8940
402 EVO 0.8939
403 X48 0.8939
404 802 0.8938
405 26C 0.8937
406 EST 0.8937
407 6T5 0.8936
408 X8E 0.8933
409 Y3L 0.8933
410 57U 0.8933
411 BP7 0.8932
412 5WK 0.8932
413 T21 0.8931
414 3C3 0.8929
415 HWB 0.8928
416 PQM 0.8927
417 P9I 0.8927
418 6MW 0.8925
419 XCG 0.8923
420 ASE 0.8923
421 8SK 0.8921
422 LJ1 0.8920
423 D26 0.8919
424 IK1 0.8915
425 4YE 0.8915
426 KF5 0.8914
427 205 0.8914
428 QME 0.8913
429 WST 0.8912
430 0FR 0.8912
431 J8G 0.8911
432 G14 0.8911
433 X2L 0.8910
434 YEX 0.8909
435 68C 0.8909
436 IIH 0.8908
437 FNT 0.8908
438 EY2 0.8908
439 B5A 0.8908
440 92O 0.8907
441 TMG 0.8905
442 XYS XYP 0.8901
443 Q92 0.8900
444 15Q 0.8898
445 6FX 0.8897
446 6FG 0.8897
447 H0V 0.8897
448 1YL 0.8895
449 JNW 0.8894
450 M16 0.8894
451 J38 0.8893
452 TID 0.8891
453 SQM 0.8890
454 AO 0.8888
455 NDD 0.8886
456 HBI 0.8883
457 FHV 0.8883
458 1UW 0.8883
459 5XM 0.8882
460 LJ2 0.8881
461 2PK 0.8880
462 9BF 0.8880
463 5F5 0.8879
464 CFK 0.8878
465 Z3R 0.8877
466 ZIP 0.8875
467 LTN 0.8873
468 BZC 0.8871
469 6FB 0.8867
470 I0G 0.8866
471 ZEZ 0.8866
472 KU1 0.8866
473 245 0.8866
474 AMR 0.8863
475 PUE 0.8862
476 6VW 0.8861
477 GJB 0.8860
478 L1T 0.8856
479 2PV 0.8856
480 RCV 0.8856
481 531 0.8854
482 EQU 0.8853
483 907 0.8852
484 GB4 0.8852
485 3DE 0.8850
486 KXN 0.8850
487 344 0.8850
488 X8I 0.8849
489 OUA 0.8848
490 T5J 0.8848
491 22T 0.8847
492 M78 0.8846
493 4DE 0.8845
494 52F 0.8845
495 39R 0.8844
496 TVC 0.8844
497 TFX 0.8843
498 5P7 0.8843
499 LOT 0.8843
500 GJG 0.8841
501 5WN 0.8839
502 0DJ 0.8838
503 CG 0.8838
504 6C9 0.8837
505 B2E 0.8836
506 4AB 0.8834
507 BU7 0.8833
508 EDZ 0.8832
509 1EB 0.8830
510 51Y 0.8826
511 U19 0.8822
512 1ZC 0.8822
513 M83 0.8822
514 27M 0.8821
515 5AD 0.8821
516 OUG 0.8821
517 MXD 0.8819
518 5XL 0.8818
519 LMZ 0.8818
520 4MP 0.8817
521 SJR 0.8814
522 2UD 0.8813
523 HFT 0.8812
524 CHQ 0.8811
525 AJ1 0.8810
526 WA1 0.8809
527 L03 0.8808
528 DMB 0.8808
529 LZ5 0.8807
530 1Q1 0.8806
531 S1C 0.8806
532 0RY 0.8800
533 FF2 0.8798
534 FZ0 0.8798
535 SU9 0.8797
536 ZHA 0.8797
537 1ER 0.8796
538 CX4 0.8795
539 6WU 0.8795
540 GAT 0.8794
541 5M2 0.8793
542 20N 0.8792
543 MBT 0.8790
544 HPX 0.8789
545 NQ7 0.8789
546 MQR 0.8788
547 3Y7 0.8788
548 MMJ 0.8788
549 LEL 0.8787
550 YIP 0.8787
551 J3Z 0.8787
552 JTF 0.8785
553 6C5 0.8781
554 72G 0.8781
555 MT6 0.8780
556 HCC 0.8779
557 ECS 0.8774
558 0XR 0.8774
559 79X 0.8773
560 3VX 0.8771
561 PZX 0.8771
562 FER 0.8771
563 AYS 0.8770
564 BHS 0.8769
565 2PW 0.8769
566 3UG 0.8768
567 69W 0.8766
568 21E 0.8766
569 Q8G 0.8765
570 58N 0.8764
571 90M 0.8764
572 334 0.8763
573 4BX 0.8762
574 88X 0.8760
575 RDV 0.8760
576 CLI 0.8758
577 DTR 0.8758
578 MXM 0.8754
579 STV 0.8753
580 FZB 0.8752
581 STL 0.8752
582 TQ1 0.8752
583 WV7 0.8749
584 F1T 0.8749
585 4QX 0.8748
586 NFZ 0.8748
587 9FH 0.8746
588 JVD 0.8746
589 0ON 0.8746
590 5WM 0.8745
591 5YA 0.8740
592 BXS 0.8740
593 GVI 0.8739
594 5EZ 0.8737
595 U55 0.8736
596 F38 0.8736
597 EWG 0.8736
598 LR8 0.8735
599 WCU 0.8735
600 CJZ 0.8733
601 3VS 0.8732
602 XYP XYS 0.8729
603 4YF 0.8729
604 ESJ 0.8729
605 V2Z 0.8729
606 TYP 0.8726
607 SNP 0.8726
608 BG8 0.8726
609 MKN 0.8725
610 6C4 0.8725
611 P93 0.8725
612 Q7U 0.8723
613 68B 0.8723
614 MUR 0.8723
615 S62 0.8721
616 HMO 0.8721
617 J45 0.8717
618 2OX 0.8716
619 A51 0.8715
620 BNY 0.8713
621 2FX 0.8713
622 5CJ 0.8713
623 17M 0.8709
624 FZM 0.8708
625 3IL 0.8708
626 KLS 0.8708
627 N91 0.8707
628 ML1 0.8705
629 B61 0.8704
630 HWH 0.8704
631 2AN 0.8702
632 IRG 0.8701
633 TLF 0.8699
634 0X2 0.8699
635 TJM 0.8699
636 BSU 0.8695
637 SXX 0.8693
638 UL1 0.8692
639 ID8 0.8691
640 J1K 0.8689
641 K4T 0.8688
642 23M 0.8688
643 KN1 0.8686
644 M3E 0.8686
645 LFQ 0.8683
646 4P9 0.8682
647 Q8D 0.8682
648 VC3 0.8681
649 VUP 0.8677
650 6EN 0.8677
651 MFR 0.8675
652 ALH 0.8673
653 E3U 0.8669
654 LZ4 0.8669
655 BX4 0.8666
656 3C5 0.8664
657 6SD 0.8664
658 JMM 0.8663
659 A8D 0.8660
660 PNJ 0.8660
661 RNP 0.8658
662 E92 0.8656
663 ESE 0.8654
664 5CQ 0.8651
665 EBB 0.8651
666 123 0.8650
667 ESL 0.8649
668 AIQ 0.8647
669 MHD GAL 0.8647
670 KWV 0.8641
671 D9Z 0.8638
672 CUH 0.8638
673 K8W 0.8637
674 8V8 0.8637
675 DEH 0.8636
676 XI7 0.8636
677 5CK 0.8636
678 797 0.8633
679 GNG 0.8633
680 HNT 0.8632
681 7FU 0.8629
682 613 0.8627
683 3N0 0.8626
684 X0T 0.8624
685 PLP 0.8623
686 5KN 0.8623
687 DTQ 0.8622
688 L02 0.8621
689 ESZ 0.8620
690 4GP 0.8617
691 6PB 0.8614
692 6ZW 0.8613
693 Z21 0.8613
694 TCC 0.8610
695 E98 0.8607
696 54X 0.8605
697 1OT 0.8604
698 34L 0.8604
699 E1K 0.8600
700 6F3 0.8597
701 ML2 0.8596
702 QNM 0.8593
703 N5B 0.8592
704 OAL 0.8592
705 PE2 0.8590
706 FBC 0.8589
707 517 0.8588
708 A5Q 0.8587
709 4AJ 0.8586
710 FLF 0.8585
711 GB5 0.8582
712 F5C 0.8580
713 BZE 0.8578
714 AV7 0.8574
715 22M 0.8573
716 0FZ 0.8571
717 72D 0.8569
718 A26 0.8569
719 RDL 0.8567
720 Z15 0.8565
721 ESR 0.8555
722 JGB 0.8555
723 3XL 0.8553
724 RDM 0.8553
725 DHC 0.8550
726 M5A 0.8550
727 M08 0.8548
728 WS7 0.8542
729 5OO 0.8535
730 3Q1 0.8535
731 UMP 0.8530
732 ATU 0.8529
733 I0D 0.8529
734 BVB 0.8528
735 1VG 0.8528
736 SLX 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BUY; Ligand: F37; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4buy.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 7.5
Pocket No.: 2; Query (leader) PDB : 4BUY; Ligand: F37; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4buy.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1XK9 P34 None
2 6W65 T9D 7.5
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