Receptor
PDB id Resolution Class Description Source Keywords
4BU7 2.05 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 2-(4- BROMOPHENYL)-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;
C:2163;
A:2164;
C:2164;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL A:2166;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
25F A:2165;
C:2165;
 Valid;
Valid;
 none;
none;
 ic50 = 11 nM
301.138 C14 H9 Br N2 O c1ccc...
ZN A:2162;
C: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: 25F; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 25F 1 1
2 RGK 0.711538 0.825
3 91F 0.711538 0.767442
4 SZ5 0.711538 0.868421
5 3F4 0.711538 0.767442
6 F40 0.7 0.891892
7 29F 0.685185 0.785714
8 06R 0.685185 0.875
9 08C 0.685185 0.75
10 27F 0.672727 0.868421
11 F36 0.660714 0.804878
12 9AQ 0.655172 0.702128
13 9AW 0.637931 0.868421
14 9C8 0.627119 0.673469
15 9A8 0.627119 0.717391
16 W2E 0.616667 0.733333
17 9B2 0.606557 0.66
18 32F 0.603175 0.611111
19 97H 0.559322 0.804878
20 9AN 0.55 0.75
21 JQF 0.544118 0.66
22 16I 0.528571 0.702128
23 9CE 0.508772 0.75
24 97K 0.5 0.717391
25 RJN 0.486842 0.622642
26 MEW 0.436364 0.815789
27 AQO 0.436364 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: 25F; Similar ligands found: 755
No: Ligand Similarity coefficient
1 NKI 1.0000
2 A73 1.0000
3 1V1 0.9997
4 DFL 0.9957
5 20D 0.9954
6 WLH 0.9859
7 1UZ 0.9854
8 CDJ 0.9842
9 H2W 0.9833
10 W8L 0.9812
11 M3W 0.9807
12 VT3 0.9800
13 A63 0.9771
14 E9L 0.9754
15 P4L 0.9714
16 5WW 0.9688
17 7L4 0.9680
18 5NN 0.9673
19 1V4 0.9622
20 1V3 0.9621
21 DFV 0.9615
22 O53 0.9604
23 6DQ 0.9602
24 3GX 0.9601
25 O9T 0.9599
26 AGI 0.9587
27 HH6 0.9567
28 A64 0.9555
29 1V0 0.9551
30 1UT 0.9544
31 BJ4 0.9536
32 SGW 0.9535
33 1UR 0.9529
34 DXK 0.9516
35 1HP 0.9497
36 LI7 0.9489
37 O9Z 0.9485
38 6BK 0.9479
39 NAR 0.9460
40 272 0.9446
41 2GQ 0.9438
42 LU2 0.9434
43 3WK 0.9433
44 UAY 0.9431
45 C4E 0.9428
46 LR2 0.9423
47 57D 0.9423
48 IDZ 0.9420
49 6QT 0.9412
50 3WL 0.9410
51 DDC 0.9409
52 9JT 0.9408
53 1V8 0.9393
54 1Q4 0.9392
55 0OK 0.9391
56 NU3 0.9389
57 3JC 0.9387
58 CWE 0.9385
59 AVX 0.9381
60 KMP 0.9378
61 NYJ 0.9377
62 Q0K 0.9365
63 3D8 0.9358
64 D64 0.9354
65 2JX 0.9351
66 H75 0.9345
67 YE7 0.9337
68 L2K 0.9331
69 JFS 0.9329
70 31F 0.9324
71 0UL 0.9324
72 6JM 0.9320
73 1R5 0.9320
74 VBC 0.9317
75 JSX 0.9310
76 S1D 0.9306
77 F18 0.9300
78 PIQ 0.9296
79 AUY 0.9289
80 7LU 0.9283
81 0DF 0.9281
82 FCW 0.9281
83 ZEA 0.9280
84 NIF 0.9279
85 833 0.9276
86 FSE 0.9275
87 4ZF 0.9275
88 HRD 0.9274
89 A9B 0.9273
90 JCZ 0.9272
91 B7H 0.9269
92 2WU 0.9269
93 S98 0.9268
94 5E5 0.9266
95 5ZM 0.9266
96 MHB 0.9263
97 8M5 0.9263
98 GEN 0.9263
99 5V7 0.9262
100 3WN 0.9259
101 3WO 0.9259
102 2QU 0.9259
103 4GU 0.9258
104 CX6 0.9255
105 J8D 0.9254
106 5B2 0.9249
107 GN5 0.9249
108 FYR 0.9248
109 697 0.9245
110 U13 0.9241
111 BBY 0.9239
112 LWS 0.9238
113 ZRL 0.9234
114 3TI 0.9234
115 5P3 0.9233
116 ZAR 0.9233
117 4FF 0.9221
118 QUE 0.9219
119 2P3 0.9219
120 CUE 0.9213
121 2QV 0.9212
122 196 0.9211
123 TRP 0.9211
124 G2V 0.9210
125 338 0.9209
126 3CA 0.9207
127 0NJ 0.9206
128 OPA 0.9205
129 O9Q 0.9204
130 P83 0.9200
131 2D2 0.9200
132 6TJ 0.9198
133 1FL 0.9194
134 IY5 0.9189
135 MRI 0.9187
136 LL1 0.9184
137 A9E 0.9184
138 EMU 0.9178
139 U4J 0.9177
140 HUL 0.9176
141 WDW 0.9176
142 FHI 0.9172
143 XAV 0.9169
144 2ZI 0.9169
145 ZTW 0.9168
146 H32 0.9160
147 YE6 0.9160
148 MR4 0.9159
149 4AU 0.9156
150 SAK 0.9151
151 6JP 0.9148
152 IMK 0.9148
153 KWB 0.9146
154 4Z1 0.9140
155 CMG 0.9138
156 F08 0.9137
157 II4 0.9137
158 A5H 0.9134
159 ZRK 0.9132
160 9OF 0.9127
161 A6W 0.9126
162 7EH 0.9126
163 0SY 0.9125
164 78Y 0.9125
165 6JO 0.9125
166 LVY 0.9124
167 XIF XYP 0.9123
168 XYP XIF 0.9123
169 IQZ 0.9123
170 7G0 0.9123
171 L3L 0.9122
172 4K2 0.9122
173 0K7 0.9122
174 EES 0.9121
175 47V 0.9120
176 H4B 0.9118
177 4NR 0.9118
178 S0D 0.9117
179 OSY 0.9112
180 1FE 0.9112
181 BUX 0.9111
182 397 0.9111
183 MRE 0.9110
184 IDD 0.9108
185 5DE 0.9106
186 5F8 0.9105
187 IPJ 0.9105
188 5FL 0.9103
189 C0W 0.9103
190 5VU 0.9102
191 DQH 0.9100
192 3WJ 0.9100
193 LUM 0.9097
194 JRO 0.9097
195 AP6 0.9096
196 5OR 0.9095
197 28A 0.9094
198 5E1 0.9094
199 CBE 0.9094
200 MR5 0.9093
201 IKY 0.9093
202 IQW 0.9092
203 EV2 0.9091
204 NRA 0.9090
205 NE2 0.9089
206 TH1 0.9089
207 WST 0.9089
208 2UV 0.9083
209 7G2 0.9082
210 5TZ 0.9081
211 1AJ 0.9079
212 MBP 0.9079
213 4CN 0.9077
214 AVA 0.9077
215 3SU 0.9075
216 S60 0.9075
217 6H2 0.9074
218 5C1 0.9074
219 7FC 0.9073
220 QUG 0.9073
221 Q4G 0.9070
222 TVZ 0.9070
223 SNJ 0.9069
224 X2M 0.9068
225 L5D 0.9068
226 FY8 0.9067
227 BGU 0.9067
228 NPZ 0.9067
229 124 0.9066
230 IQQ 0.9063
231 0H5 0.9062
232 CR4 0.9059
233 LTN 0.9058
234 WG8 0.9057
235 RSV 0.9056
236 H35 0.9056
237 5ER 0.9055
238 041 0.9055
239 AXX 0.9054
240 HA6 0.9054
241 P4T 0.9053
242 AOY 0.9053
243 MJW 0.9053
244 AV6 0.9053
245 0LO 0.9050
246 UN9 0.9049
247 R4E 0.9049
248 QC1 0.9048
249 LIG 0.9048
250 802 0.9048
251 801 0.9047
252 I0G 0.9045
253 5TU 0.9045
254 4L2 0.9043
255 Q2S 0.9043
256 6B5 0.9043
257 3AK 0.9042
258 NIY 0.9041
259 5WT 0.9041
260 BMZ 0.9040
261 XYP XYP 0.9039
262 IOP 0.9036
263 XDL XYP 0.9036
264 7M2 0.9035
265 62D 0.9033
266 ARJ 0.9031
267 JF8 0.9031
268 2J1 0.9030
269 FT6 0.9028
270 DH2 0.9027
271 EAT 0.9027
272 TVC 0.9026
273 5S9 0.9024
274 Q92 0.9022
275 PRL 0.9022
276 NAL 0.9022
277 8HH 0.9019
278 57U 0.9019
279 KF5 0.9017
280 BMC 0.9016
281 MYC 0.9016
282 5E2 0.9013
283 XYS XYS 0.9013
284 K7H 0.9012
285 UN4 0.9011
286 18E 0.9010
287 EQU 0.9010
288 3G5 0.9010
289 NEU 0.9008
290 TCR 0.9004
291 1SF 0.9003
292 72H 0.9003
293 ZSP 0.9001
294 XYP XDN 0.9000
295 1EL 0.9000
296 ZZA 0.8998
297 Q5M 0.8997
298 6XC 0.8996
299 DX8 0.8994
300 EST 0.8993
301 122 0.8991
302 CC5 0.8989
303 P7V 0.8988
304 4FC 0.8988
305 BP7 0.8983
306 1XS 0.8982
307 121 0.8981
308 XEV 0.8981
309 22T 0.8981
310 XIL 0.8981
311 8G6 0.8980
312 BIO 0.8980
313 UN3 0.8979
314 363 0.8978
315 40N 0.8977
316 NW1 0.8977
317 120 0.8977
318 6MW 0.8975
319 FNT 0.8973
320 4G2 0.8973
321 KP2 0.8972
322 DX2 0.8970
323 6T5 0.8970
324 ESR 0.8969
325 BRY 0.8968
326 MYU 0.8965
327 38E 0.8964
328 RVE 0.8962
329 ASE 0.8961
330 135 0.8958
331 BBP 0.8956
332 M16 0.8955
333 90G 0.8955
334 AJ4 0.8954
335 2UD 0.8953
336 XDN XYP 0.8953
337 VM1 0.8951
338 1DR 0.8950
339 KXN 0.8945
340 CC6 0.8945
341 ECZ 0.8945
342 108 0.8943
343 4Z9 0.8943
344 GF7 0.8942
345 JMG 0.8942
346 4F8 0.8942
347 OA4 0.8941
348 8UY 0.8940
349 NVS 0.8940
350 NOC 0.8940
351 OTA 0.8939
352 AJD 0.8938
353 7EL 0.8936
354 GAT 0.8935
355 WA2 0.8934
356 AUV 0.8934
357 LZ7 0.8933
358 244 0.8932
359 49P 0.8931
360 U14 0.8931
361 PCQ 0.8930
362 6C8 0.8927
363 96Z 0.8924
364 AKD 0.8924
365 H2B 0.8923
366 5H6 0.8922
367 ZIP 0.8921
368 B4L 0.8921
369 T5J 0.8920
370 AO 0.8920
371 X48 0.8919
372 7FZ 0.8919
373 G14 0.8918
374 6P3 0.8918
375 MMJ 0.8917
376 RF2 0.8916
377 39Z 0.8916
378 DNQ 0.8914
379 HWB 0.8913
380 B21 0.8913
381 4UM 0.8912
382 YZ9 0.8912
383 BXZ 0.8911
384 CHQ 0.8910
385 CZ0 0.8910
386 DTR 0.8909
387 HBI 0.8909
388 3DE 0.8907
389 X2L 0.8907
390 EVO 0.8907
391 EDZ 0.8907
392 PJK 0.8907
393 3C3 0.8905
394 A05 0.8904
395 53X 0.8903
396 PQM 0.8902
397 KLE 0.8902
398 5TO 0.8899
399 8D6 0.8899
400 E6Q 0.8897
401 MXD 0.8897
402 GVI 0.8897
403 U19 0.8896
404 XYS XYP 0.8895
405 TID 0.8895
406 4DE 0.8895
407 9BF 0.8894
408 BVS 0.8894
409 JF5 0.8893
410 DX7 0.8891
411 5WK 0.8889
412 SSY 0.8889
413 3IL 0.8888
414 P9I 0.8885
415 28B 0.8885
416 ECS 0.8885
417 M3F 0.8883
418 5I5 0.8883
419 SDN 0.8882
420 LJ3 0.8881
421 XZ1 0.8881
422 BU7 0.8880
423 6FG 0.8879
424 5DN 0.8879
425 COL 0.8879
426 JKN 0.8879
427 MR6 0.8878
428 M4N 0.8877
429 0FR 0.8877
430 QS4 0.8875
431 27M 0.8875
432 5WN 0.8872
433 IRH 0.8872
434 CX4 0.8871
435 5F5 0.8870
436 4AB 0.8868
437 HWH 0.8867
438 3VQ 0.8866
439 4YE 0.8865
440 L1T 0.8864
441 PUE 0.8863
442 92O 0.8863
443 6QX 0.8862
444 52F 0.8860
445 RNP 0.8860
446 6C9 0.8857
447 BHS 0.8857
448 5AD 0.8857
449 IIH 0.8856
450 0MB 0.8855
451 1UW 0.8855
452 QR2 0.8855
453 IXM 0.8855
454 YEX 0.8854
455 5P7 0.8854
456 68C 0.8852
457 17M 0.8852
458 QME 0.8852
459 MBT 0.8851
460 15Q 0.8850
461 Q11 0.8850
462 1ZC 0.8849
463 ITE 0.8848
464 AMR 0.8847
465 D25 0.8847
466 GJG 0.8846
467 STV 0.8845
468 IK1 0.8843
469 OLU 0.8843
470 5XM 0.8841
471 J3Z 0.8840
472 JNW 0.8839
473 7ZL 0.8839
474 8CC 0.8839
475 V2Z 0.8837
476 MUR 0.8837
477 2PV 0.8836
478 2PK 0.8834
479 XCG 0.8833
480 KU1 0.8833
481 907 0.8832
482 51Y 0.8831
483 6VW 0.8830
484 KLV 0.8830
485 TFX 0.8829
486 HRM 0.8826
487 TMG 0.8826
488 3Q0 0.8825
489 6C5 0.8823
490 5KN 0.8822
491 SNP 0.8821
492 GB4 0.8819
493 LMZ 0.8819
494 SQM 0.8818
495 245 0.8817
496 4HG 0.8816
497 OUA 0.8816
498 ZEZ 0.8815
499 Q8G 0.8814
500 FCD 0.8812
501 ERZ 0.8812
502 JTF 0.8812
503 WF4 0.8811
504 AJG 0.8811
505 NQ7 0.8810
506 797 0.8808
507 68B 0.8808
508 0ON 0.8808
509 L03 0.8808
510 5F1 0.8807
511 0XR 0.8804
512 5XL 0.8804
513 GNV 0.8804
514 LFN 0.8804
515 MXM 0.8803
516 X8I 0.8801
517 GJB 0.8800
518 123 0.8800
519 3Y7 0.8799
520 EWG 0.8798
521 2Q0 0.8797
522 NXB 0.8796
523 334 0.8795
524 0DJ 0.8794
525 SXX 0.8793
526 E3U 0.8793
527 BIK 0.8792
528 1YL 0.8792
529 S1C 0.8790
530 D26 0.8790
531 X8E 0.8790
532 STL 0.8789
533 FHV 0.8789
534 CNI 0.8788
535 CLI 0.8788
536 1ER 0.8786
537 ODK 0.8783
538 AX1 0.8783
539 JVD 0.8782
540 AYS 0.8781
541 6C4 0.8780
542 TJM 0.8779
543 CG 0.8778
544 JTA 0.8778
545 SJR 0.8777
546 DHT 0.8776
547 Q8D 0.8776
548 9FH 0.8776
549 LJ2 0.8775
550 SU9 0.8775
551 DEH 0.8774
552 1VG 0.8774
553 ZHA 0.8772
554 6FX 0.8770
555 6FB 0.8769
556 2PW 0.8769
557 4MP 0.8768
558 0X2 0.8765
559 OUG 0.8765
560 2LT 0.8764
561 QIV 0.8763
562 XYP XYS 0.8763
563 6SD 0.8763
564 U12 0.8762
565 90M 0.8762
566 4QX 0.8761
567 PQS 0.8761
568 TYP 0.8759
569 5WM 0.8759
570 M5H 0.8759
571 5M2 0.8758
572 P93 0.8757
573 DMB 0.8757
574 FC2 0.8757
575 MFR 0.8757
576 J8G 0.8756
577 LC1 0.8756
578 B61 0.8755
579 6WU 0.8754
580 RCV 0.8753
581 4P9 0.8752
582 T21 0.8752
583 SLX 0.8750
584 3UG 0.8748
585 J45 0.8748
586 J38 0.8748
587 KWV 0.8747
588 1EB 0.8744
589 LJ1 0.8743
590 WV7 0.8743
591 54X 0.8742
592 CFK 0.8742
593 B2E 0.8742
594 F5C 0.8741
595 FF2 0.8740
596 2GE 0.8739
597 AQN 0.8738
598 OAI 0.8738
599 6ZE 0.8736
600 2AN 0.8736
601 8SK 0.8735
602 5EZ 0.8734
603 TES 0.8733
604 20N 0.8730
605 AOM 0.8728
606 Y3L 0.8727
607 GNG 0.8721
608 3D1 0.8719
609 LR8 0.8719
610 205 0.8719
611 6EN 0.8717
612 FQX 0.8717
613 F1T 0.8716
614 PZX 0.8716
615 LZ5 0.8715
616 SNV 0.8714
617 FZB 0.8714
618 6J3 0.8714
619 UX0 0.8711
620 6J5 0.8711
621 344 0.8710
622 BHF 0.8707
623 1Q1 0.8705
624 FZ0 0.8705
625 0RY 0.8705
626 RDV 0.8705
627 F38 0.8702
628 MHD GAL 0.8700
629 LFQ 0.8698
630 FZM 0.8698
631 34L 0.8698
632 BXS 0.8698
633 4GP 0.8697
634 19E 0.8697
635 ESZ 0.8696
636 B23 0.8694
637 MKN 0.8694
638 HCC 0.8694
639 KYN 0.8694
640 HPX 0.8691
641 ID8 0.8691
642 MQR 0.8690
643 TLF 0.8690
644 9UL 0.8688
645 PLP 0.8687
646 BA5 0.8686
647 0SX 0.8685
648 ML1 0.8683
649 M78 0.8683
650 YIP 0.8682
651 G6P 0.8681
652 LEL 0.8679
653 D9Z 0.8678
654 VUP 0.8677
655 FER 0.8676
656 JL7 0.8674
657 R18 0.8671
658 VC3 0.8671
659 7FU 0.8668
660 94X 0.8666
661 5YA 0.8665
662 XI7 0.8665
663 ZME 0.8665
664 NDD 0.8663
665 Q7U 0.8663
666 NFZ 0.8661
667 3VX 0.8661
668 BNY 0.8659
669 HNT 0.8659
670 D1Y 0.8658
671 NXY 0.8657
672 0FZ 0.8654
673 MT6 0.8652
674 58N 0.8652
675 3C5 0.8651
676 ESJ 0.8651
677 ANC 0.8650
678 GWD 0.8649
679 ESE 0.8648
680 TCC 0.8647
681 SWX 0.8642
682 IRG 0.8642
683 3N0 0.8639
684 69W 0.8637
685 K8W 0.8637
686 EBB 0.8635
687 U7E 0.8635
688 PNW 0.8634
689 21E 0.8632
690 ALH 0.8630
691 5SD 0.8628
692 E1K 0.8627
693 4YF 0.8627
694 Z3R 0.8625
695 6ZW 0.8625
696 4I8 0.8624
697 96R 0.8624
698 KLS 0.8623
699 E3X 0.8622
700 J1K 0.8622
701 Z21 0.8621
702 6PB 0.8620
703 FT2 0.8619
704 79X 0.8616
705 9TF 0.8616
706 GJK 0.8616
707 JGB 0.8615
708 WCU 0.8613
709 M3E 0.8612
710 N91 0.8611
711 X0T 0.8610
712 AJ1 0.8607
713 HMO 0.8605
714 5CJ 0.8604
715 B1J 0.8601
716 613 0.8599
717 88X 0.8597
718 GNJ 0.8597
719 JWS 0.8597
720 Y27 0.8596
721 PNJ 0.8594
722 VFJ 0.8590
723 WUB 0.8590
724 6QF 0.8590
725 WS7 0.8589
726 JP2 0.8587
727 RDL 0.8584
728 UL1 0.8581
729 KYA 0.8581
730 BVB 0.8580
731 5CK 0.8578
732 E92 0.8577
733 LOT 0.8575
734 C53 0.8570
735 8V8 0.8570
736 5TY 0.8570
737 2FX 0.8570
738 ICD 0.8565
739 5Z5 0.8564
740 LWA 0.8562
741 DHC 0.8551
742 DRG 0.8550
743 A8D 0.8548
744 L43 0.8548
745 72D 0.8548
746 A51 0.8546
747 TQ1 0.8546
748 DTQ 0.8540
749 23M 0.8540
750 FX5 0.8539
751 GB5 0.8539
752 113 0.8528
753 1OT 0.8524
754 GOE 0.8523
755 S62 0.8511
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
APoc FAQ
Feedback