Receptor
PDB id Resolution Class Description Source Keywords
4UFY 1.7 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH TA-13 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...
GOL A:2167;
A:2166;
B:2166;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN B:2162;
A:2162;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
M3W B:2165;
A:2165;
 Valid;
Valid;
 none;
none;
 ic50 = 7 nM
250.295 C16 H14 N2 O Cc1cc...
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: M3W; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 M3W 1 1
2 2ZI 0.732143 0.853659
3 VT3 0.627119 0.813953
4 BJ4 0.606557 0.837209
5 SZ5 0.483871 0.944444
6 ECZ 0.442857 0.729167
7 IY5 0.441176 0.708333
Similar Ligands (3D)
Ligand no: 1; Ligand: M3W; Similar ligands found: 663
No: Ligand Similarity coefficient
1 CDJ 1.0000
2 W8L 1.0000
3 H2W 0.9997
4 E9L 0.9981
5 RGK 0.9889
6 5WW 0.9865
7 NKI 0.9858
8 3F4 0.9855
9 5NN 0.9819
10 25F 0.9807
11 20D 0.9802
12 SGW 0.9802
13 A73 0.9799
14 DFL 0.9790
15 1V1 0.9780
16 08C 0.9729
17 WLH 0.9721
18 3GX 0.9717
19 A63 0.9708
20 27F 0.9672
21 1UZ 0.9663
22 F40 0.9658
23 91F 0.9632
24 3WK 0.9602
25 AGI 0.9583
26 O9T 0.9568
27 D64 0.9560
28 1V4 0.9555
29 P4L 0.9550
30 1HP 0.9549
31 NAR 0.9547
32 6DQ 0.9547
33 7L4 0.9544
34 1V3 0.9538
35 9CE 0.9523
36 6BK 0.9504
37 O9Z 0.9502
38 UAY 0.9501
39 DXK 0.9487
40 1UT 0.9482
41 O53 0.9482
42 97K 0.9472
43 NU3 0.9465
44 IDD 0.9464
45 DFV 0.9455
46 1V0 0.9453
47 F36 0.9433
48 LU2 0.9432
49 DDC 0.9422
50 3JC 0.9417
51 PIQ 0.9416
52 LI7 0.9415
53 NYJ 0.9411
54 2QU 0.9408
55 1Q4 0.9407
56 IDZ 0.9405
57 Q0K 0.9401
58 CWE 0.9398
59 1UR 0.9395
60 3WL 0.9393
61 3WO 0.9391
62 3WN 0.9391
63 HH6 0.9389
64 KMP 0.9388
65 GEN 0.9388
66 A64 0.9385
67 2QV 0.9382
68 0DF 0.9375
69 3WJ 0.9370
70 C4E 0.9368
71 AP6 0.9355
72 7LU 0.9354
73 5P3 0.9350
74 QUE 0.9348
75 2GQ 0.9343
76 6JM 0.9336
77 57D 0.9331
78 6QT 0.9330
79 1V8 0.9312
80 BUX 0.9312
81 1FL 0.9308
82 LVY 0.9308
83 3CA 0.9293
84 338 0.9284
85 5B2 0.9284
86 B7H 0.9275
87 R4E 0.9271
88 LR2 0.9266
89 YE7 0.9261
90 6TJ 0.9259
91 F18 0.9257
92 TH1 0.9254
93 8M5 0.9243
94 6XC 0.9243
95 5V7 0.9242
96 ZRL 0.9227
97 3D8 0.9224
98 FSE 0.9223
99 5ZM 0.9221
100 0H5 0.9218
101 7FC 0.9216
102 272 0.9214
103 1R5 0.9210
104 ZEA 0.9206
105 IMK 0.9202
106 O9Q 0.9201
107 L3L 0.9195
108 U13 0.9192
109 0OK 0.9192
110 FHI 0.9191
111 MRI 0.9186
112 EMU 0.9185
113 5E5 0.9183
114 1EL 0.9180
115 HUL 0.9175
116 06R 0.9175
117 WG8 0.9173
118 JFS 0.9161
119 IW6 0.9161
120 2JX 0.9160
121 DX2 0.9160
122 CUE 0.9159
123 J8D 0.9158
124 4K2 0.9158
125 AUY 0.9156
126 31F 0.9156
127 NIF 0.9155
128 196 0.9155
129 2AN 0.9153
130 3G5 0.9150
131 H75 0.9148
132 29F 0.9147
133 LWS 0.9147
134 IQW 0.9146
135 3TI 0.9144
136 H32 0.9144
137 4ZF 0.9138
138 L2K 0.9136
139 5WT 0.9136
140 9OF 0.9136
141 AVX 0.9131
142 GN5 0.9127
143 697 0.9127
144 CX6 0.9126
145 MHB 0.9126
146 G2V 0.9124
147 4L2 0.9122
148 4NR 0.9122
149 W2E 0.9120
150 WST 0.9118
151 5DN 0.9118
152 H35 0.9117
153 4GU 0.9115
154 6JO 0.9114
155 MBP 0.9113
156 NPZ 0.9112
157 AIQ 0.9112
158 JKN 0.9111
159 OPA 0.9104
160 JSX 0.9104
161 6JP 0.9103
162 NW1 0.9103
163 VBC 0.9101
164 S1D 0.9100
165 XAV 0.9100
166 UN4 0.9097
167 18E 0.9091
168 0SY 0.9091
169 5E1 0.9089
170 8G6 0.9084
171 H0V 0.9084
172 KWB 0.9084
173 0NJ 0.9082
174 A9B 0.9080
175 JRO 0.9079
176 YEX 0.9077
177 7EH 0.9075
178 0UL 0.9075
179 T5J 0.9075
180 B4L 0.9074
181 Q5M 0.9066
182 6B5 0.9066
183 SAK 0.9065
184 GAT 0.9064
185 AV6 0.9064
186 TRP 0.9063
187 IKY 0.9062
188 BHF 0.9062
189 MYC 0.9060
190 6WL 0.9059
191 MYU 0.9057
192 DH2 0.9057
193 B61 0.9056
194 DQH 0.9055
195 FCW 0.9050
196 SNJ 0.9049
197 QUG 0.9049
198 BRY 0.9047
199 I0G 0.9046
200 7M2 0.9045
201 X8E 0.9043
202 F08 0.9043
203 CC6 0.9042
204 2UV 0.9038
205 P83 0.9033
206 5OR 0.9032
207 2WU 0.9028
208 IQZ 0.9027
209 2P3 0.9026
210 CZ0 0.9025
211 6T5 0.9023
212 MR4 0.9023
213 MRE 0.9023
214 S98 0.9023
215 CMG 0.9022
216 5FL 0.9022
217 TVZ 0.9021
218 EES 0.9020
219 WDW 0.9019
220 LIG 0.9019
221 HWB 0.9014
222 MFR 0.9008
223 22T 0.9007
224 3AK 0.9007
225 JF8 0.9006
226 5E2 0.9006
227 YE6 0.9006
228 XZ1 0.9005
229 P9I 0.9004
230 JCZ 0.9002
231 5F8 0.8999
232 7M5 0.8999
233 ARJ 0.8997
234 40N 0.8996
235 AXX 0.8996
236 E6Q 0.8996
237 OTA 0.8995
238 NE2 0.8992
239 CR4 0.8991
240 UX0 0.8990
241 LMZ 0.8988
242 B2E 0.8988
243 HRD 0.8983
244 ZTW 0.8983
245 LL1 0.8979
246 PNJ 0.8979
247 47X 0.8976
248 041 0.8975
249 7G0 0.8975
250 A5H 0.8975
251 CC5 0.8974
252 8UY 0.8974
253 NIY 0.8973
254 AOY 0.8973
255 BMZ 0.8973
256 ZRK 0.8970
257 XYP XYP 0.8965
258 QC1 0.8963
259 BHM 0.8962
260 801 0.8959
261 RSV 0.8958
262 4AU 0.8955
263 7G2 0.8955
264 U14 0.8954
265 UN9 0.8953
266 II4 0.8952
267 GJB 0.8952
268 FT6 0.8952
269 CHQ 0.8950
270 5S9 0.8950
271 ASE 0.8950
272 A6W 0.8949
273 COL 0.8949
274 EQU 0.8947
275 26C 0.8946
276 C0W 0.8943
277 AVA 0.8942
278 3C3 0.8941
279 5TU 0.8941
280 3SU 0.8939
281 RVE 0.8936
282 PNW 0.8936
283 58N 0.8935
284 5VU 0.8935
285 96Z 0.8935
286 78Y 0.8934
287 RDL 0.8933
288 34L 0.8932
289 NAL 0.8930
290 FYR 0.8930
291 833 0.8930
292 DNQ 0.8930
293 EVO 0.8929
294 9JT 0.8926
295 CJN 0.8925
296 IIH 0.8923
297 MJW 0.8922
298 4FF 0.8922
299 ZAR 0.8921
300 JTF 0.8919
301 PJK 0.8917
302 53X 0.8916
303 4CN 0.8915
304 NRA 0.8913
305 802 0.8913
306 120 0.8912
307 1SF 0.8912
308 5I5 0.8912
309 XDL XYP 0.8910
310 5ER 0.8910
311 EDZ 0.8910
312 XYP XIF 0.8910
313 XIF XYP 0.8910
314 MR5 0.8908
315 EST 0.8908
316 IPJ 0.8907
317 U4J 0.8907
318 HFT 0.8907
319 KF5 0.8906
320 5DE 0.8905
321 NOC 0.8904
322 36I 0.8901
323 2D2 0.8900
324 H4B 0.8900
325 28A 0.8898
326 68C 0.8897
327 1AJ 0.8897
328 FY8 0.8896
329 OAL 0.8895
330 OSY 0.8894
331 HA6 0.8893
332 AX1 0.8893
333 IXM 0.8892
334 8HH 0.8890
335 XYP XDN 0.8890
336 124 0.8889
337 6H2 0.8888
338 47V 0.8887
339 1FE 0.8886
340 PE2 0.8885
341 KP2 0.8884
342 CBE 0.8884
343 ZIP 0.8884
344 78P 0.8884
345 TQ1 0.8882
346 XYS XYS 0.8882
347 BMC 0.8881
348 397 0.8881
349 FNT 0.8880
350 NBZ GLA 0.8879
351 LUM 0.8879
352 WA2 0.8879
353 0K7 0.8876
354 DX8 0.8875
355 IRH 0.8875
356 ZSP 0.8875
357 DTQ 0.8875
358 BBY 0.8874
359 FZB 0.8873
360 F1T 0.8871
361 8SK 0.8871
362 7ZL 0.8869
363 4YE 0.8869
364 4F8 0.8869
365 GNG 0.8868
366 SDN 0.8867
367 ECS 0.8866
368 1DR 0.8864
369 XDN XYP 0.8864
370 XIL 0.8864
371 UN3 0.8862
372 YJX 0.8861
373 QS4 0.8860
374 GWD 0.8860
375 6QX 0.8860
376 HWH 0.8860
377 DE7 0.8860
378 BGC BGC 0.8860
379 ESR 0.8860
380 IK1 0.8859
381 X2L 0.8859
382 S0D 0.8858
383 0X2 0.8856
384 ML1 0.8856
385 NVS 0.8855
386 E3U 0.8854
387 KN1 0.8854
388 DTR 0.8854
389 KXN 0.8853
390 122 0.8852
391 X2M 0.8852
392 RUG 0.8851
393 38E 0.8851
394 0LO 0.8845
395 TYP 0.8845
396 244 0.8843
397 6GP 0.8839
398 135 0.8839
399 ITE 0.8834
400 ELH 0.8832
401 IW1 0.8832
402 21E 0.8830
403 EY2 0.8829
404 U19 0.8829
405 IOP 0.8828
406 MG7 0.8827
407 Q92 0.8827
408 4HG 0.8826
409 AQN 0.8825
410 245 0.8823
411 4Z9 0.8823
412 AUE 0.8822
413 DLZ 0.8821
414 5KN 0.8819
415 LFN 0.8819
416 LTN 0.8817
417 1XS 0.8815
418 K7H 0.8813
419 EAT 0.8813
420 BIO 0.8812
421 TVC 0.8812
422 J45 0.8810
423 19E 0.8807
424 FER 0.8806
425 7FZ 0.8806
426 QR2 0.8804
427 GVI 0.8802
428 APQ 0.8802
429 X8I 0.8801
430 G6P 0.8801
431 M3F 0.8800
432 ZJB 0.8799
433 5P7 0.8799
434 PCQ 0.8797
435 ZEZ 0.8797
436 17M 0.8797
437 M08 0.8796
438 PNG 0.8795
439 4FC 0.8795
440 DL6 0.8794
441 2UD 0.8793
442 P4T 0.8793
443 INI 0.8792
444 5XL 0.8791
445 8Y7 0.8791
446 JNW 0.8791
447 JFZ 0.8790
448 5PK 0.8790
449 PD6 0.8789
450 XYS XYP 0.8788
451 6FX 0.8787
452 BHS 0.8787
453 96U 0.8786
454 49P 0.8786
455 GB4 0.8784
456 FC2 0.8784
457 J3Z 0.8784
458 S60 0.8784
459 TCR 0.8783
460 BGU 0.8781
461 27M 0.8780
462 H52 0.8780
463 AMR 0.8779
464 39Z 0.8779
465 DMB 0.8778
466 Q4G 0.8778
467 5TZ 0.8777
468 52F 0.8777
469 SQM 0.8777
470 40W 0.8775
471 9C8 0.8775
472 IQQ 0.8773
473 BXZ 0.8773
474 3UG 0.8770
475 XYP XIM 0.8769
476 6VW 0.8769
477 57U 0.8769
478 MT6 0.8767
479 121 0.8766
480 1YL 0.8763
481 HBI 0.8763
482 5M2 0.8762
483 NXB 0.8761
484 5XM 0.8761
485 62D 0.8758
486 72H 0.8757
487 3IL 0.8757
488 5CJ 0.8756
489 9BF 0.8756
490 M16 0.8755
491 5YA 0.8754
492 VM1 0.8754
493 123 0.8753
494 JJ3 0.8752
495 GAL PHB 0.8752
496 AC2 0.8751
497 BBP 0.8750
498 5EZ 0.8750
499 5AD 0.8750
500 EBB 0.8748
501 0MB 0.8746
502 5TO 0.8745
503 AUG 0.8744
504 3D1 0.8743
505 U12 0.8741
506 BZC 0.8740
507 3Q0 0.8738
508 MR6 0.8736
509 M78 0.8735
510 SU9 0.8734
511 KU1 0.8734
512 L5D 0.8732
513 0FR 0.8731
514 797 0.8731
515 1UW 0.8730
516 BG6 0.8729
517 BU7 0.8729
518 363 0.8729
519 74Z 0.8728
520 GJK 0.8725
521 J8G 0.8723
522 RF2 0.8722
523 6C8 0.8721
524 FD7 0.8720
525 CFK 0.8720
526 ABL 0.8718
527 CG 0.8717
528 MXM 0.8716
529 108 0.8714
530 OUA 0.8714
531 A05 0.8709
532 YZ9 0.8709
533 PRL 0.8708
534 SXX 0.8708
535 GNV 0.8708
536 LZ7 0.8706
537 ZHA 0.8705
538 DEH 0.8705
539 OLU 0.8704
540 69W 0.8704
541 4DE 0.8703
542 2Q0 0.8703
543 8D6 0.8703
544 ERZ 0.8702
545 1QV 0.8696
546 MQR 0.8695
547 AUV 0.8694
548 0XR 0.8694
549 92O 0.8694
550 8E3 0.8693
551 T21 0.8692
552 XYP XYS 0.8692
553 5F5 0.8691
554 Q11 0.8688
555 H2B 0.8688
556 LJ3 0.8687
557 334 0.8687
558 2PW 0.8686
559 OUG 0.8685
560 DHT 0.8684
561 NPL 0.8684
562 5WM 0.8683
563 4P9 0.8683
564 SLX 0.8681
565 SSY 0.8680
566 6J3 0.8680
567 0NH 0.8680
568 9TF 0.8678
569 MHD GAL 0.8678
570 4AB 0.8676
571 T02 0.8676
572 DX7 0.8674
573 3DE 0.8672
574 TXQ 0.8670
575 B21 0.8670
576 D25 0.8666
577 B23 0.8666
578 TES 0.8665
579 Q7U 0.8665
580 88X 0.8665
581 BO1 0.8662
582 6WU 0.8661
583 HCC 0.8660
584 6C5 0.8660
585 Z15 0.8658
586 4G2 0.8657
587 C9M 0.8655
588 4YF 0.8649
589 HPX 0.8648
590 6FG 0.8648
591 MXD 0.8648
592 XEV 0.8647
593 V2Z 0.8647
594 TFX 0.8646
595 BL4 0.8643
596 PZX 0.8643
597 NFZ 0.8642
598 907 0.8641
599 FSU 0.8641
600 GAL NPO 0.8641
601 3Y7 0.8636
602 KLV 0.8633
603 F5C 0.8632
604 NOM 0.8631
605 LOT 0.8629
606 IFM BGC 0.8628
607 774 0.8628
608 SJR 0.8627
609 RNP 0.8625
610 P34 0.8625
611 4QX 0.8624
612 L1T 0.8620
613 147 0.8619
614 IW2 0.8617
615 56N 0.8616
616 Q8G 0.8616
617 79X 0.8616
618 Z57 0.8615
619 51Y 0.8613
620 6MW 0.8612
621 LJ1 0.8611
622 LC1 0.8611
623 AO 0.8611
624 ESZ 0.8608
625 SHG BGC 0.8606
626 4GP 0.8605
627 S1C 0.8602
628 Q8D 0.8602
629 32F 0.8602
630 IRG 0.8598
631 9XZ 0.8597
632 28B 0.8597
633 FHV 0.8596
634 BMA BGC 0.8594
635 F38 0.8593
636 QNM 0.8591
637 64F 0.8590
638 X0T 0.8589
639 GJG 0.8589
640 6C4 0.8588
641 X48 0.8588
642 HMO 0.8585
643 6EN 0.8584
644 PNX 0.8582
645 TID 0.8580
646 ALH 0.8580
647 QME 0.8579
648 N18 0.8578
649 1ER 0.8577
650 DBQ 0.8577
651 TMG 0.8568
652 MUR 0.8567
653 JL7 0.8564
654 P93 0.8558
655 CLI 0.8555
656 8CC 0.8548
657 6PB 0.8544
658 NWD 0.8543
659 RDV 0.8543
660 EWG 0.8540
661 ESJ 0.8524
662 MKN 0.8521
663 E92 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
APoc FAQ
Feedback