Receptor
PDB id Resolution Class Description Source Keywords
4UHG 1.7 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH TA-21 HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF 2-ARYLQUINAZOLI AS HIGHLY SELECTIVE AND POTENT INHIBITORS OF THE TANKYRASES. EUR.J.MED.CHEM. V. 118 316 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:2164;
B:2163;
A:2163;
A:2164;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN B:2162;
A:2162;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SZ5 A:2165;
B:2165;
Valid;
Valid;
none;
none;
ic50 = 540 nM
236.269 C15 H12 N2 O Cc1cc...
GOL A:2166;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: SZ5; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 SZ5 1 1
2 91F 0.730769 0.871795
3 25F 0.711538 0.868421
4 08C 0.703704 0.85
5 29F 0.703704 0.894737
6 3F4 0.698113 0.825
7 RGK 0.698113 0.891892
8 F40 0.686275 0.970588
9 F36 0.678571 0.918919
10 06R 0.672727 0.846154
11 27F 0.660714 0.942857
12 9A8 0.644068 0.809524
13 9AQ 0.644068 0.790698
14 9C8 0.644068 0.755556
15 W2E 0.633333 0.829268
16 F37 0.629032 0.653846
17 9AW 0.627119 0.942857
18 KC8 0.609375 0.618182
19 9B2 0.596774 0.702128
20 9C5 0.59375 0.607143
21 97Z 0.587302 0.622642
22 32F 0.569231 0.647059
23 JQF 0.558824 0.73913
24 97H 0.55 0.868421
25 9AN 0.540984 0.804878
26 16I 0.521127 0.75
27 9CE 0.5 0.804878
28 97K 0.492754 0.767442
29 M3W 0.483871 0.944444
30 MEW 0.481481 0.941176
31 RJN 0.480519 0.66
32 VT3 0.46875 0.809524
33 BJ4 0.454545 0.790698
34 AQO 0.428571 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: SZ5; Similar ligands found: 745
No: Ligand Similarity coefficient
1 DFL 1.0000
2 20D 1.0000
3 1V1 1.0000
4 A73 0.9986
5 NKI 0.9983
6 CDJ 0.9815
7 W8L 0.9808
8 WLH 0.9808
9 E9L 0.9791
10 H2W 0.9785
11 1UZ 0.9785
12 A63 0.9755
13 6DQ 0.9679
14 5WW 0.9665
15 DFV 0.9652
16 O9T 0.9625
17 5NN 0.9619
18 1V4 0.9612
19 P4L 0.9608
20 O53 0.9582
21 3GX 0.9580
22 AGI 0.9579
23 1UT 0.9573
24 O9Z 0.9561
25 LI7 0.9555
26 1V3 0.9550
27 1HP 0.9546
28 DXK 0.9546
29 7L4 0.9544
30 1UR 0.9540
31 272 0.9526
32 6BK 0.9507
33 UAY 0.9506
34 NAR 0.9504
35 1V0 0.9503
36 HH6 0.9489
37 57D 0.9482
38 C4E 0.9477
39 A64 0.9469
40 SGW 0.9462
41 LU2 0.9460
42 0UL 0.9448
43 1V8 0.9430
44 F18 0.9427
45 3WK 0.9425
46 6QT 0.9424
47 3WL 0.9422
48 Q0K 0.9417
49 0OK 0.9415
50 4ZF 0.9414
51 IDZ 0.9410
52 CWE 0.9403
53 9JT 0.9392
54 LR2 0.9390
55 NU3 0.9388
56 3D8 0.9383
57 D64 0.9376
58 JFS 0.9371
59 6JM 0.9371
60 NYJ 0.9368
61 L2K 0.9368
62 AVX 0.9367
63 1R5 0.9361
64 VBC 0.9359
65 JSX 0.9356
66 PIQ 0.9354
67 S1D 0.9351
68 0DF 0.9351
69 1Q4 0.9350
70 DDC 0.9349
71 8M5 0.9343
72 2JX 0.9341
73 YE7 0.9337
74 KMP 0.9332
75 ZRL 0.9329
76 2GQ 0.9325
77 7LU 0.9317
78 MHB 0.9313
79 ZEA 0.9311
80 GEN 0.9310
81 H75 0.9304
82 ZAR 0.9293
83 EMU 0.9291
84 5B2 0.9288
85 AUY 0.9288
86 5ZM 0.9287
87 A9B 0.9284
88 JCZ 0.9283
89 G2V 0.9283
90 FYR 0.9282
91 697 0.9276
92 4GU 0.9275
93 FCW 0.9275
94 U4J 0.9272
95 196 0.9272
96 B7H 0.9263
97 NIF 0.9262
98 J8D 0.9260
99 2WU 0.9257
100 ZRK 0.9257
101 QUE 0.9255
102 WDW 0.9250
103 5P3 0.9243
104 BBY 0.9243
105 FSE 0.9238
106 CUE 0.9237
107 CX6 0.9236
108 833 0.9235
109 U13 0.9235
110 MR4 0.9235
111 7EH 0.9234
112 O9Q 0.9230
113 338 0.9228
114 S98 0.9227
115 3CA 0.9227
116 Q2S 0.9226
117 TRP 0.9220
118 LWS 0.9217
119 4FF 0.9217
120 2P3 0.9216
121 2QV 0.9215
122 0SY 0.9213
123 31F 0.9211
124 ZTW 0.9210
125 HRD 0.9209
126 2QU 0.9208
127 3JC 0.9207
128 H32 0.9201
129 1FL 0.9200
130 YE6 0.9200
131 28A 0.9200
132 7G2 0.9199
133 5E5 0.9197
134 0NJ 0.9195
135 FHI 0.9194
136 47X 0.9193
137 5ER 0.9192
138 AP6 0.9192
139 3TI 0.9191
140 5V7 0.9187
141 MR5 0.9184
142 Q92 0.9180
143 2D2 0.9180
144 GN5 0.9179
145 TVC 0.9175
146 MRI 0.9175
147 IY5 0.9174
148 6H2 0.9172
149 47V 0.9171
150 IDD 0.9170
151 L3L 0.9169
152 3WO 0.9168
153 3WN 0.9168
154 FT6 0.9167
155 XAV 0.9165
156 LVY 0.9165
157 5VU 0.9162
158 EES 0.9160
159 2ZI 0.9160
160 SNJ 0.9160
161 CMG 0.9159
162 SAK 0.9158
163 4K2 0.9155
164 5OR 0.9154
165 4AU 0.9152
166 4NR 0.9152
167 II4 0.9148
168 6JP 0.9144
169 LIG 0.9144
170 0K7 0.9143
171 AOY 0.9143
172 H35 0.9141
173 IMK 0.9141
174 CBE 0.9140
175 IPJ 0.9137
176 3WJ 0.9134
177 LL1 0.9132
178 5TU 0.9132
179 S0D 0.9132
180 6JO 0.9132
181 78Y 0.9130
182 7G0 0.9128
183 5DE 0.9127
184 QC1 0.9126
185 IQW 0.9126
186 BGU 0.9125
187 A5H 0.9125
188 FY8 0.9125
189 KWB 0.9123
190 A9E 0.9123
191 AV6 0.9120
192 H4B 0.9116
193 397 0.9112
194 XYP XYP 0.9111
195 HUL 0.9110
196 P4T 0.9110
197 XEV 0.9109
198 6TJ 0.9106
199 NPZ 0.9103
200 EAT 0.9103
201 OSY 0.9101
202 DQH 0.9101
203 C0V 0.9101
204 5FL 0.9101
205 124 0.9100
206 041 0.9099
207 TH1 0.9097
208 1SF 0.9097
209 CR4 0.9096
210 3AK 0.9095
211 C0W 0.9095
212 4CN 0.9094
213 A6W 0.9093
214 DH2 0.9093
215 6B5 0.9093
216 Q4G 0.9091
217 801 0.9089
218 BUX 0.9089
219 WG8 0.9089
220 5F8 0.9088
221 EI1 0.9088
222 IQQ 0.9087
223 4L2 0.9086
224 UN4 0.9085
225 NE2 0.9085
226 F08 0.9080
227 UN3 0.9074
228 X2M 0.9074
229 OPA 0.9069
230 MRE 0.9066
231 NEU 0.9065
232 NAL 0.9064
233 4FC 0.9064
234 PRL 0.9063
235 1FE 0.9063
236 IKY 0.9061
237 BIO 0.9060
238 120 0.9060
239 0LO 0.9059
240 EV2 0.9057
241 XIF XYP 0.9057
242 XYP XIF 0.9057
243 9OF 0.9057
244 5C1 0.9057
245 R4E 0.9056
246 MYC 0.9054
247 L5D 0.9053
248 NW1 0.9053
249 ARJ 0.9053
250 3SU 0.9051
251 XDL XYP 0.9051
252 IQZ 0.9049
253 Q5M 0.9046
254 BRY 0.9044
255 DX2 0.9043
256 2UV 0.9039
257 2J1 0.9036
258 MBP 0.9036
259 5WT 0.9034
260 5TZ 0.9030
261 K7H 0.9030
262 8HH 0.9030
263 IOP 0.9028
264 MJW 0.9028
265 7FZ 0.9026
266 CC6 0.9026
267 XYP XDN 0.9023
268 90G 0.9021
269 S60 0.9021
270 XYS XYS 0.9020
271 LTN 0.9020
272 LUM 0.9020
273 RSV 0.9019
274 AJ4 0.9018
275 TVZ 0.9016
276 JF8 0.9015
277 5S9 0.9015
278 108 0.9015
279 OA4 0.9013
280 1XS 0.9013
281 QUG 0.9013
282 NIY 0.9012
283 XIL 0.9009
284 38E 0.9004
285 7FC 0.9003
286 RVE 0.9002
287 49P 0.9001
288 EDZ 0.9000
289 5E1 0.9000
290 40N 0.9000
291 244 0.8999
292 0H5 0.8998
293 AXX 0.8996
294 2Q0 0.8993
295 6XC 0.8991
296 2PV 0.8991
297 789 0.8991
298 1DR 0.8990
299 ZSP 0.8990
300 NRA 0.8990
301 GF7 0.8990
302 6T5 0.8989
303 CC5 0.8988
304 BMZ 0.8986
305 WST 0.8985
306 B4L 0.8984
307 4F8 0.8983
308 122 0.8981
309 MR6 0.8980
310 3G5 0.8977
311 121 0.8976
312 LZ7 0.8975
313 ZZA 0.8975
314 4Z9 0.8975
315 363 0.8974
316 UN9 0.8974
317 WA2 0.8971
318 18E 0.8970
319 8UY 0.8967
320 AJG 0.8967
321 1AJ 0.8967
322 0DJ 0.8966
323 AJD 0.8966
324 245 0.8965
325 PCQ 0.8964
326 DX8 0.8963
327 PJK 0.8962
328 XDN XYP 0.8961
329 AVA 0.8959
330 72H 0.8959
331 U14 0.8955
332 22T 0.8955
333 6P3 0.8953
334 6MW 0.8949
335 H2B 0.8949
336 BXZ 0.8948
337 5TO 0.8947
338 I0G 0.8947
339 62D 0.8945
340 802 0.8944
341 QS4 0.8942
342 BP7 0.8942
343 BU7 0.8942
344 NVS 0.8941
345 JMG 0.8941
346 96Z 0.8941
347 AKD 0.8940
348 AO 0.8940
349 E6Q 0.8940
350 EST 0.8934
351 BZC 0.8933
352 135 0.8930
353 IRH 0.8930
354 JF5 0.8929
355 PQM 0.8927
356 26C 0.8927
357 8G6 0.8924
358 5H6 0.8924
359 VM1 0.8923
360 5WK 0.8923
361 A05 0.8922
362 HWB 0.8921
363 57U 0.8920
364 JRO 0.8920
365 FNT 0.8919
366 KXN 0.8919
367 NXB 0.8918
368 IIH 0.8917
369 J3Z 0.8916
370 5E2 0.8915
371 XZ1 0.8915
372 EQU 0.8915
373 4G2 0.8915
374 M4N 0.8915
375 AUV 0.8913
376 SDN 0.8912
377 M3F 0.8912
378 TID 0.8910
379 15Q 0.8909
380 X2L 0.8909
381 68C 0.8909
382 GVI 0.8909
383 QME 0.8909
384 D25 0.8909
385 MYU 0.8907
386 4UM 0.8904
387 IXM 0.8904
388 XCG 0.8903
389 YZ9 0.8903
390 T5J 0.8902
391 92O 0.8902
392 3DE 0.8901
393 RF2 0.8900
394 8D6 0.8900
395 OLU 0.8897
396 SSY 0.8897
397 KLE 0.8896
398 H0V 0.8894
399 G14 0.8894
400 QIV 0.8894
401 6C8 0.8893
402 P7V 0.8893
403 XYS XYP 0.8892
404 TMG 0.8892
405 Q11 0.8891
406 2UD 0.8891
407 53X 0.8889
408 ZIP 0.8889
409 TCR 0.8887
410 SQM 0.8887
411 JNW 0.8887
412 5XM 0.8887
413 39Z 0.8886
414 9BF 0.8884
415 28B 0.8883
416 X48 0.8881
417 JKN 0.8880
418 KF5 0.8879
419 8CC 0.8878
420 ASE 0.8878
421 HBI 0.8877
422 2PK 0.8876
423 0MB 0.8874
424 6C9 0.8874
425 0FR 0.8874
426 DX7 0.8872
427 3Q0 0.8872
428 3VQ 0.8872
429 BBP 0.8872
430 LJ2 0.8870
431 GB4 0.8870
432 CHQ 0.8870
433 HRM 0.8870
434 ESR 0.8869
435 1EL 0.8867
436 KU1 0.8864
437 6VW 0.8864
438 4YE 0.8863
439 GAT 0.8863
440 YEX 0.8863
441 6FG 0.8862
442 AX1 0.8862
443 ECZ 0.8862
444 ERZ 0.8861
445 GJB 0.8861
446 IW6 0.8860
447 1EB 0.8859
448 IK1 0.8858
449 CG 0.8857
450 LJ3 0.8857
451 STL 0.8856
452 D26 0.8855
453 L1T 0.8853
454 BHS 0.8853
455 X8I 0.8853
456 5I5 0.8852
457 M16 0.8851
458 T21 0.8850
459 RCV 0.8849
460 51Y 0.8849
461 205 0.8849
462 KLV 0.8848
463 TFX 0.8848
464 6FX 0.8844
465 FHV 0.8844
466 GJG 0.8839
467 3C3 0.8838
468 4DE 0.8836
469 5P7 0.8836
470 4AB 0.8834
471 CFK 0.8834
472 Q8G 0.8834
473 OTA 0.8834
474 ECS 0.8833
475 J38 0.8830
476 P9I 0.8830
477 1Q1 0.8829
478 20N 0.8828
479 5WN 0.8828
480 FF2 0.8827
481 17M 0.8826
482 LJ1 0.8826
483 5AD 0.8826
484 27M 0.8825
485 1ZC 0.8824
486 HMO 0.8823
487 PQS 0.8823
488 B2E 0.8822
489 Y3L 0.8822
490 6FB 0.8822
491 CX4 0.8821
492 ZEZ 0.8821
493 52F 0.8821
494 5DN 0.8821
495 OUG 0.8816
496 5XL 0.8816
497 WF4 0.8816
498 MXD 0.8815
499 LMZ 0.8815
500 SJR 0.8815
501 ITE 0.8814
502 DMB 0.8814
503 4MP 0.8813
504 TYP 0.8812
505 JTF 0.8812
506 EVO 0.8812
507 OUA 0.8812
508 L03 0.8808
509 Q8D 0.8807
510 NQ7 0.8807
511 X8E 0.8806
512 JL7 0.8805
513 M78 0.8804
514 5M2 0.8804
515 BVS 0.8801
516 STV 0.8799
517 U19 0.8799
518 0X2 0.8797
519 WA1 0.8796
520 ZHA 0.8792
521 5F5 0.8791
522 LC1 0.8789
523 3Y7 0.8789
524 B21 0.8787
525 6C5 0.8787
526 1UW 0.8786
527 TJM 0.8785
528 6SD 0.8783
529 DNQ 0.8783
530 0XR 0.8782
531 U12 0.8782
532 QR2 0.8780
533 CZ0 0.8780
534 0RY 0.8779
535 HWH 0.8778
536 XYP XYS 0.8776
537 BXS 0.8774
538 J8G 0.8773
539 FBC 0.8771
540 2PW 0.8771
541 AYS 0.8771
542 MQR 0.8768
543 AQN 0.8767
544 334 0.8767
545 DTR 0.8764
546 COL 0.8764
547 797 0.8764
548 1ER 0.8763
549 SU9 0.8760
550 HPX 0.8759
551 V2Z 0.8758
552 PUE 0.8758
553 2LT 0.8758
554 JVD 0.8757
555 MT6 0.8757
556 90M 0.8756
557 CJZ 0.8756
558 MUR 0.8755
559 9FH 0.8752
560 2OX 0.8749
561 RDV 0.8748
562 FER 0.8747
563 F1T 0.8747
564 MXM 0.8746
565 FCD 0.8745
566 MMJ 0.8744
567 DEH 0.8741
568 ESL 0.8740
569 MKN 0.8738
570 6WU 0.8738
571 FZB 0.8737
572 6QX 0.8736
573 4P9 0.8736
574 58N 0.8736
575 5CQ 0.8735
576 907 0.8735
577 5EZ 0.8734
578 Z3R 0.8734
579 4QX 0.8733
580 SNP 0.8732
581 LR8 0.8732
582 4YF 0.8731
583 6ZE 0.8729
584 123 0.8729
585 6C4 0.8728
586 5WM 0.8726
587 ESE 0.8726
588 HFT 0.8726
589 0ON 0.8725
590 6J5 0.8724
591 G6P 0.8723
592 NFZ 0.8722
593 HCC 0.8721
594 4HG 0.8721
595 LFN 0.8721
596 6EN 0.8720
597 5KN 0.8718
598 68B 0.8717
599 TES 0.8717
600 YIP 0.8716
601 A51 0.8715
602 E3U 0.8714
603 BNY 0.8713
604 S1C 0.8711
605 LZ5 0.8711
606 KN1 0.8710
607 TLF 0.8708
608 U55 0.8706
609 ESJ 0.8705
610 5CJ 0.8704
611 P93 0.8704
612 6J3 0.8703
613 ID8 0.8703
614 FZM 0.8703
615 WCU 0.8703
616 5YA 0.8702
617 RNP 0.8700
618 J45 0.8698
619 A5Q 0.8697
620 WV7 0.8697
621 KWV 0.8697
622 ODK 0.8694
623 N5B 0.8693
624 3IL 0.8692
625 PZX 0.8691
626 F38 0.8690
627 1YL 0.8690
628 CUH 0.8688
629 MHD GAL 0.8684
630 J1K 0.8683
631 3D1 0.8681
632 BSU 0.8681
633 VC3 0.8681
634 AMR 0.8681
635 MFR 0.8681
636 GNG 0.8680
637 B61 0.8680
638 B1J 0.8679
639 PNW 0.8675
640 4HB 0.8670
641 ML1 0.8668
642 SLX 0.8667
643 ALH 0.8666
644 E3X 0.8666
645 NBZ GLA 0.8663
646 NDD 0.8659
647 79X 0.8659
648 EBB 0.8657
649 D4O 0.8657
650 PNJ 0.8656
651 IRG 0.8655
652 9UL 0.8655
653 SWX 0.8654
654 2AN 0.8654
655 3C5 0.8653
656 CLI 0.8649
657 5CX 0.8648
658 LJ5 0.8648
659 72D 0.8647
660 5CK 0.8647
661 FC2 0.8644
662 E92 0.8642
663 DHT 0.8640
664 7FU 0.8640
665 4GP 0.8640
666 CNI 0.8637
667 R18 0.8637
668 D9Z 0.8636
669 613 0.8633
670 EQW 0.8633
671 Q7U 0.8632
672 69W 0.8632
673 GNV 0.8630
674 5SD 0.8630
675 KLS 0.8628
676 FZ0 0.8628
677 JTA 0.8628
678 3UG 0.8628
679 3N0 0.8627
680 ESZ 0.8626
681 AJ1 0.8625
682 LZ4 0.8625
683 RDM 0.8625
684 X0T 0.8624
685 6WR 0.8619
686 54X 0.8618
687 SXX 0.8617
688 AOM 0.8616
689 LOT 0.8615
690 21E 0.8613
691 39R 0.8612
692 TCC 0.8611
693 8SK 0.8610
694 L02 0.8610
695 PE2 0.8610
696 22M 0.8609
697 A26 0.8609
698 LEL 0.8608
699 6PB 0.8603
700 E98 0.8603
701 PLP 0.8602
702 A8D 0.8602
703 23M 0.8601
704 UL1 0.8599
705 34L 0.8599
706 1OT 0.8597
707 BX4 0.8597
708 344 0.8590
709 HNT 0.8588
710 EWG 0.8588
711 FQX 0.8587
712 8V8 0.8586
713 GB5 0.8583
714 88X 0.8581
715 Y27 0.8578
716 M9N 0.8573
717 RDL 0.8568
718 96R 0.8567
719 PNG 0.8564
720 DTQ 0.8564
721 1Q2 0.8563
722 0SX 0.8563
723 VUP 0.8561
724 QNM 0.8560
725 6ZW 0.8559
726 3CX 0.8559
727 TQ1 0.8558
728 ICD 0.8557
729 ML2 0.8556
730 WUB 0.8556
731 3VX 0.8554
732 94X 0.8554
733 JBB 0.8553
734 ZYC 0.8551
735 M08 0.8551
736 4I8 0.8547
737 OAI 0.8546
738 S62 0.8539
739 DHC 0.8538
740 ATU 0.8537
741 ANC 0.8530
742 STR 0.8526
743 GNJ 0.8521
744 Z15 0.8504
745 Z94 0.8502
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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