Receptor
PDB id Resolution Class Description Source Keywords
4BU8 1.85 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 4-(4- DIHYDROQUINAZOLIN-2-YL)BENZONITRILE 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
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...
27F C:2165;
A:2165;
 Valid;
Valid;
 none;
none;
 ic50 = 28 nM
247.251 C15 H9 N3 O c1ccc...
GOL A:2166;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: 27F; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 27F 1 1
2 25F 0.672727 0.868421
3 RGK 0.660714 0.891892
4 3F4 0.660714 0.825
5 91F 0.660714 0.825
6 SZ5 0.660714 0.942857
7 F40 0.648148 0.970588
8 29F 0.637931 0.846154
9 08C 0.637931 0.804878
10 06R 0.637931 0.846154
11 9AW 0.622951 0.942857
12 F36 0.616667 0.868421
13 9A8 0.587302 0.767442
14 9C8 0.587302 0.717391
15 9AQ 0.587302 0.75
16 W2E 0.578125 0.785714
17 F37 0.575758 0.622642
18 9B2 0.569231 0.702128
19 97Z 0.560606 0.622642
20 32F 0.544118 0.647059
21 97H 0.52381 0.868421
22 9AN 0.515625 0.804878
23 JQF 0.513889 0.702128
24 16I 0.5 0.75
25 RJN 0.481013 0.66
26 9CE 0.47541 0.804878
27 97K 0.472222 0.767442
28 AQO 0.40678 0.731707
29 MEW 0.40678 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: 27F; Similar ligands found: 517
No: Ligand Similarity coefficient
1 1UZ 1.0000
2 A63 0.9965
3 NKI 0.9930
4 A73 0.9878
5 1V1 0.9857
6 O53 0.9843
7 DFL 0.9834
8 5WW 0.9811
9 20D 0.9807
10 CDJ 0.9802
11 H2W 0.9796
12 A64 0.9771
13 1UR 0.9770
14 W8L 0.9728
15 E9L 0.9728
16 VT3 0.9721
17 1V0 0.9706
18 WLH 0.9698
19 1UT 0.9690
20 M3W 0.9672
21 1V8 0.9627
22 31F 0.9606
23 AGI 0.9580
24 O9Z 0.9507
25 O9T 0.9504
26 IY5 0.9503
27 XAV 0.9492
28 6BK 0.9488
29 F08 0.9487
30 NAR 0.9482
31 2ZI 0.9472
32 0NJ 0.9460
33 SGW 0.9449
34 LI7 0.9439
35 MRE 0.9402
36 DFV 0.9401
37 338 0.9395
38 BJ4 0.9393
39 GN5 0.9381
40 1V4 0.9369
41 124 0.9366
42 IDZ 0.9359
43 1HP 0.9350
44 KMP 0.9349
45 HH6 0.9347
46 7L4 0.9343
47 NU3 0.9340
48 1R5 0.9336
49 6JP 0.9336
50 8M5 0.9333
51 3TI 0.9332
52 J8D 0.9327
53 LU2 0.9323
54 H75 0.9320
55 CR4 0.9313
56 OSY 0.9300
57 801 0.9300
58 1V3 0.9296
59 DDC 0.9295
60 3WK 0.9289
61 120 0.9282
62 HRD 0.9281
63 P4L 0.9281
64 802 0.9281
65 G2V 0.9280
66 57U 0.9277
67 BMZ 0.9276
68 FSE 0.9268
69 5TU 0.9265
70 7FC 0.9259
71 4ZF 0.9258
72 6JM 0.9258
73 A9E 0.9257
74 Q0K 0.9252
75 272 0.9249
76 72H 0.9247
77 ECZ 0.9245
78 X2L 0.9243
79 CWE 0.9241
80 5NN 0.9240
81 HUL 0.9240
82 697 0.9239
83 1UW 0.9239
84 UAY 0.9237
85 ZEA 0.9231
86 L2K 0.9230
87 A9B 0.9228
88 2WU 0.9227
89 D64 0.9225
90 2UV 0.9223
91 5ZM 0.9223
92 3G5 0.9221
93 ZTW 0.9221
94 U4J 0.9219
95 WF4 0.9219
96 F18 0.9218
97 JFS 0.9217
98 S98 0.9215
99 3JC 0.9205
100 1VG 0.9205
101 JKN 0.9202
102 122 0.9198
103 6QX 0.9193
104 7LU 0.9191
105 3GX 0.9190
106 QUE 0.9190
107 3WL 0.9188
108 U13 0.9188
109 CUE 0.9173
110 7G2 0.9169
111 6DQ 0.9168
112 9JT 0.9167
113 MR4 0.9165
114 GEN 0.9161
115 MHB 0.9160
116 C4E 0.9155
117 SNP 0.9154
118 121 0.9150
119 ZAR 0.9146
120 B7H 0.9142
121 YE7 0.9141
122 DX8 0.9139
123 WG8 0.9139
124 397 0.9129
125 57D 0.9128
126 SDN 0.9115
127 4DE 0.9113
128 MBT 0.9110
129 M16 0.9109
130 IPJ 0.9108
131 196 0.9107
132 N5B 0.9105
133 S1C 0.9105
134 LZ7 0.9104
135 334 0.9102
136 907 0.9101
137 2GQ 0.9101
138 TVZ 0.9100
139 DXK 0.9099
140 BBP 0.9094
141 AUY 0.9088
142 0K7 0.9086
143 NVS 0.9086
144 CX6 0.9085
145 TH1 0.9083
146 18E 0.9073
147 VBC 0.9072
148 P7V 0.9071
149 MXM 0.9069
150 TFX 0.9064
151 797 0.9061
152 JL7 0.9061
153 IKY 0.9060
154 IMK 0.9060
155 JSX 0.9058
156 S1D 0.9054
157 A05 0.9052
158 WST 0.9051
159 Q92 0.9051
160 SAK 0.9050
161 135 0.9049
162 3CA 0.9048
163 RF2 0.9046
164 6B5 0.9045
165 MR5 0.9045
166 R4E 0.9044
167 3D8 0.9041
168 AO 0.9039
169 6QT 0.9038
170 62D 0.9038
171 A26 0.9037
172 0UL 0.9037
173 BUX 0.9037
174 1FL 0.9034
175 PIQ 0.9034
176 041 0.9033
177 5ER 0.9032
178 I0G 0.9032
179 L43 0.9030
180 QUG 0.9026
181 28A 0.9021
182 NIF 0.9017
183 EES 0.9006
184 LR2 0.9005
185 NE2 0.9005
186 SJR 0.9000
187 UN9 0.8999
188 5OR 0.8997
189 1Q4 0.8996
190 40N 0.8988
191 MRI 0.8985
192 47X 0.8985
193 5DE 0.8984
194 C0V 0.8984
195 PW8 0.8984
196 2JX 0.8982
197 AV6 0.8981
198 A5H 0.8981
199 2QU 0.8981
200 7G0 0.8980
201 TVC 0.8979
202 IDD 0.8979
203 5E5 0.8976
204 HCC 0.8976
205 123 0.8976
206 5XM 0.8973
207 AJ8 0.8971
208 PJK 0.8969
209 BU7 0.8968
210 MYU 0.8968
211 O9Q 0.8966
212 H32 0.8964
213 F1T 0.8963
214 T5J 0.8962
215 0OK 0.8961
216 NYJ 0.8957
217 68C 0.8951
218 A45 0.8949
219 6H2 0.8948
220 AVX 0.8943
221 XYP XYP 0.8942
222 3Q0 0.8942
223 JCZ 0.8942
224 CMG 0.8939
225 STL 0.8938
226 EST 0.8936
227 ZRL 0.8936
228 47V 0.8933
229 YE6 0.8930
230 J2W 0.8928
231 IQW 0.8927
232 5S9 0.8927
233 FNT 0.8927
234 QC1 0.8925
235 6VW 0.8923
236 2P3 0.8923
237 MYC 0.8922
238 LIG 0.8921
239 1XS 0.8921
240 4NR 0.8920
241 EDZ 0.8920
242 ZRK 0.8919
243 EQU 0.8918
244 U14 0.8917
245 244 0.8917
246 F38 0.8916
247 8E3 0.8915
248 RNP 0.8915
249 72G 0.8912
250 FBC 0.8912
251 OLU 0.8911
252 0DJ 0.8909
253 LUM 0.8908
254 UN4 0.8907
255 DEH 0.8907
256 9OF 0.8906
257 205 0.8903
258 BRY 0.8903
259 LMZ 0.8900
260 2Q0 0.8899
261 ESR 0.8897
262 MR6 0.8897
263 136 0.8896
264 LVY 0.8896
265 3WO 0.8895
266 3WN 0.8895
267 AJ6 0.8895
268 3K1 0.8894
269 Y27 0.8893
270 2QV 0.8891
271 2D2 0.8890
272 7FZ 0.8890
273 XYS XYS 0.8889
274 4AU 0.8888
275 1FE 0.8887
276 DQH 0.8887
277 S60 0.8887
278 833 0.8885
279 8E6 0.8885
280 53X 0.8884
281 4K2 0.8883
282 789 0.8881
283 4FC 0.8881
284 AX1 0.8881
285 AP6 0.8877
286 JF8 0.8876
287 4UM 0.8876
288 X8I 0.8875
289 4GU 0.8875
290 5YA 0.8875
291 S0D 0.8872
292 0SY 0.8872
293 K7H 0.8871
294 IW3 0.8870
295 01I 0.8869
296 5B2 0.8869
297 FYR 0.8867
298 AOY 0.8865
299 KXN 0.8865
300 J45 0.8864
301 JNW 0.8860
302 H4B 0.8858
303 BGU 0.8857
304 ASE 0.8857
305 FY8 0.8855
306 EBB 0.8854
307 6FX 0.8854
308 DH2 0.8850
309 HWB 0.8847
310 ICD 0.8845
311 ZIP 0.8844
312 6T5 0.8843
313 F33 0.8842
314 0DF 0.8841
315 5Z5 0.8841
316 IIH 0.8840
317 8EC 0.8840
318 J3Z 0.8838
319 7EH 0.8837
320 0H5 0.8835
321 Q5M 0.8833
322 5VU 0.8832
323 1SX 0.8832
324 LC1 0.8832
325 AXX 0.8831
326 5EZ 0.8831
327 4FF 0.8831
328 MJW 0.8823
329 FL8 0.8821
330 1Q1 0.8820
331 SLX 0.8819
332 XZ1 0.8818
333 0S0 0.8818
334 5E1 0.8818
335 BBY 0.8817
336 J2N 0.8815
337 SNJ 0.8814
338 3SU 0.8814
339 INI 0.8813
340 8UY 0.8812
341 P4T 0.8811
342 1DR 0.8810
343 GA6 0.8810
344 IXM 0.8810
345 A6W 0.8809
346 F70 0.8808
347 JRO 0.8808
348 OAQ 0.8805
349 4P9 0.8805
350 Z3R 0.8804
351 6TJ 0.8804
352 TID 0.8803
353 KWD 0.8802
354 KU1 0.8800
355 AV7 0.8799
356 DX2 0.8799
357 4QX 0.8799
358 23M 0.8797
359 38E 0.8797
360 4KN 0.8796
361 U12 0.8795
362 Q7U 0.8792
363 NRA 0.8791
364 PW5 0.8787
365 7EL 0.8786
366 4HG 0.8784
367 E92 0.8784
368 ZSP 0.8782
369 LJ2 0.8781
370 QS4 0.8779
371 5V7 0.8779
372 T21 0.8778
373 0MB 0.8777
374 1SF 0.8776
375 0FZ 0.8774
376 83D 0.8774
377 NW1 0.8771
378 XYS XYP 0.8770
379 GVI 0.8770
380 90G 0.8768
381 OQR 0.8767
382 E98 0.8766
383 DHT 0.8765
384 5SD 0.8762
385 LWA 0.8761
386 BIO 0.8760
387 6JO 0.8758
388 A8D 0.8757
389 6WU 0.8757
390 II4 0.8757
391 XDN XYP 0.8755
392 XYP XDN 0.8755
393 CG 0.8755
394 LZ3 0.8755
395 78Y 0.8754
396 4CN 0.8753
397 PCQ 0.8751
398 LJ1 0.8751
399 0XR 0.8750
400 XYP XIF 0.8749
401 XIF XYP 0.8749
402 PRL 0.8749
403 FZB 0.8749
404 BER 0.8748
405 17M 0.8748
406 6XC 0.8748
407 YZ9 0.8746
408 ESJ 0.8745
409 UN3 0.8745
410 6WL 0.8743
411 20N 0.8742
412 5E2 0.8741
413 5P7 0.8738
414 ITE 0.8737
415 6ZE 0.8736
416 JMM 0.8736
417 1EL 0.8733
418 27M 0.8726
419 CJN 0.8724
420 108 0.8723
421 15Q 0.8722
422 CBE 0.8722
423 UL1 0.8722
424 3Q1 0.8721
425 5WT 0.8721
426 FCW 0.8721
427 IW5 0.8721
428 245 0.8720
429 3N0 0.8718
430 79X 0.8716
431 IRH 0.8712
432 PNW 0.8712
433 E3U 0.8711
434 NXB 0.8710
435 OSJ 0.8706
436 8HH 0.8704
437 XDL XYP 0.8703
438 E8Z 0.8702
439 DX7 0.8697
440 MT6 0.8697
441 517 0.8695
442 B4L 0.8690
443 CC6 0.8690
444 AJG 0.8689
445 3RL 0.8686
446 X2M 0.8685
447 HMO 0.8679
448 NAL 0.8679
449 XIL 0.8678
450 DMB 0.8676
451 KWV 0.8675
452 RSV 0.8674
453 GB4 0.8666
454 FHV 0.8665
455 AQN 0.8664
456 L03 0.8664
457 6C8 0.8661
458 BO1 0.8660
459 U1T 0.8659
460 HPX 0.8659
461 PLO 0.8659
462 55H 0.8657
463 CT7 0.8654
464 49P 0.8654
465 GJB 0.8654
466 M3F 0.8654
467 STR 0.8653
468 BVB 0.8652
469 AON 0.8650
470 5TO 0.8646
471 H2B 0.8646
472 HBI 0.8646
473 J8G 0.8643
474 613 0.8641
475 SSY 0.8638
476 1EB 0.8636
477 BXS 0.8632
478 5CK 0.8629
479 TCR 0.8628
480 5H6 0.8625
481 D25 0.8623
482 KWB 0.8621
483 IOP 0.8621
484 GOE 0.8620
485 2PW 0.8619
486 39Z 0.8619
487 KN1 0.8616
488 8G6 0.8616
489 2PK 0.8610
490 5DN 0.8606
491 S16 0.8603
492 5LP 0.8602
493 90M 0.8599
494 5XL 0.8598
495 NXY 0.8597
496 OUA 0.8593
497 5CJ 0.8588
498 JMG 0.8588
499 2PV 0.8588
500 PNJ 0.8588
501 1UA 0.8584
502 WA1 0.8582
503 GJG 0.8580
504 28B 0.8569
505 5M2 0.8568
506 RCV 0.8565
507 58N 0.8562
508 55U 0.8561
509 OUG 0.8556
510 IQZ 0.8555
511 6FG 0.8554
512 M07 0.8547
513 CZ0 0.8540
514 L8N 0.8538
515 MI2 0.8536
516 5CQ 0.8534
517 J1K 0.8515
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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