Receptor
PDB id Resolution Class Description Source Keywords
4UVV 1.9 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 3-(4- CHLOROPHENYL)-5-METHYL-1,2-DIHYDROISOQUINOLIN-1-ONE HOMO SAPIENS TRANSFERASE DIPHTHERIA TOXIN LIKE FOLD ADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: EXPLORATION OF THE NICOTINAMIDE-BINDING SITE OF THE TANKYRASES, IDENTIFYING 3-ARYLISOQUINOLIN-1-ONES AS AND SELECTIVE INHIBITORS IN VITRO. BIOORG.MED.CHEM. V. 23 5891 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:2164;
A:2164;
A:2165;
B:2165;
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...
W8L A:2162;
B:2162;
Valid;
Valid;
none;
none;
ic50 = 32 nM
269.726 C16 H12 Cl N O Cc1cc...
ZN A:2163;
B:2163;
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: W8L; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 W8L 1 1
2 SGW 0.603448 0.842105
3 CDJ 0.596491 0.837838
4 H2W 0.596491 0.939394
5 5WW 0.424242 0.651163
Similar Ligands (3D)
Ligand no: 1; Ligand: W8L; Similar ligands found: 594
No: Ligand Similarity coefficient
1 M3W 1.0000
2 VT3 1.0000
3 E9L 1.0000
4 RGK 0.9918
5 NKI 0.9889
6 5NN 0.9843
7 1V1 0.9841
8 A73 0.9839
9 20D 0.9833
10 25F 0.9812
11 3F4 0.9809
12 SZ5 0.9808
13 3GX 0.9780
14 WLH 0.9771
15 BJ4 0.9770
16 DFL 0.9760
17 27F 0.9728
18 1UZ 0.9715
19 AGI 0.9675
20 7L4 0.9674
21 F40 0.9651
22 O9T 0.9632
23 D64 0.9629
24 91F 0.9629
25 08C 0.9622
26 O9Z 0.9619
27 A63 0.9619
28 1V3 0.9597
29 DXK 0.9569
30 1HP 0.9569
31 1V4 0.9556
32 6DQ 0.9545
33 NAR 0.9541
34 6BK 0.9512
35 P4L 0.9507
36 9CE 0.9499
37 2QU 0.9493
38 5P3 0.9486
39 LU2 0.9481
40 3WL 0.9481
41 YE7 0.9467
42 NU3 0.9455
43 DFV 0.9451
44 F36 0.9436
45 O53 0.9435
46 97K 0.9432
47 1Q4 0.9430
48 1V0 0.9428
49 PIQ 0.9417
50 338 0.9411
51 KMP 0.9411
52 2QV 0.9409
53 NYJ 0.9408
54 0DF 0.9406
55 1UT 0.9402
56 FHI 0.9400
57 A64 0.9398
58 CWE 0.9398
59 7LU 0.9395
60 IDZ 0.9395
61 Q0K 0.9395
62 GEN 0.9384
63 3WK 0.9378
64 57D 0.9374
65 LI7 0.9372
66 1UR 0.9371
67 QUE 0.9360
68 5E5 0.9352
69 6JM 0.9335
70 5B2 0.9330
71 IY5 0.9326
72 2ZI 0.9324
73 5ZM 0.9298
74 AP6 0.9297
75 2GQ 0.9292
76 6TJ 0.9288
77 UAY 0.9287
78 3CA 0.9287
79 F18 0.9284
80 O9Q 0.9281
81 BUX 0.9278
82 1EL 0.9276
83 B7H 0.9272
84 U13 0.9266
85 1R5 0.9265
86 MRI 0.9264
87 J8D 0.9259
88 3JC 0.9259
89 H75 0.9257
90 R4E 0.9256
91 272 0.9252
92 WG8 0.9240
93 3WN 0.9237
94 3WO 0.9237
95 LVY 0.9236
96 ZRL 0.9224
97 196 0.9221
98 7FC 0.9219
99 C4E 0.9216
100 H32 0.9213
101 6QT 0.9208
102 1FL 0.9206
103 IDD 0.9205
104 HUL 0.9203
105 VBC 0.9203
106 JSX 0.9200
107 697 0.9200
108 S1D 0.9197
109 DDC 0.9197
110 ECZ 0.9197
111 3G5 0.9192
112 5V7 0.9187
113 U4J 0.9185
114 4L2 0.9182
115 6XC 0.9181
116 0H5 0.9179
117 HH6 0.9174
118 7EH 0.9171
119 31F 0.9170
120 LIG 0.9170
121 DX2 0.9166
122 CUE 0.9160
123 JKN 0.9159
124 6JP 0.9159
125 LWS 0.9158
126 29F 0.9154
127 18E 0.9153
128 SNJ 0.9152
129 2UV 0.9150
130 A9B 0.9149
131 AVX 0.9149
132 IMK 0.9139
133 JFS 0.9139
134 3D8 0.9136
135 DH2 0.9135
136 9JT 0.9135
137 LR2 0.9131
138 0UL 0.9127
139 06R 0.9123
140 4ZF 0.9123
141 0OK 0.9123
142 1V8 0.9122
143 2JX 0.9120
144 3WJ 0.9119
145 SAK 0.9114
146 5WT 0.9113
147 NIF 0.9112
148 8G6 0.9107
149 4NR 0.9106
150 H35 0.9105
151 5F8 0.9105
152 B4L 0.9105
153 OSY 0.9104
154 W2E 0.9102
155 MHB 0.9102
156 AV6 0.9102
157 ZRK 0.9099
158 5DN 0.9098
159 FSE 0.9097
160 CC6 0.9096
161 DQH 0.9092
162 CZ0 0.9086
163 TVZ 0.9084
164 MBP 0.9081
165 IQW 0.9081
166 F08 0.9078
167 IKY 0.9075
168 5E1 0.9075
169 4GU 0.9074
170 0SY 0.9073
171 XAV 0.9071
172 KWB 0.9070
173 AUY 0.9067
174 GN5 0.9066
175 LL1 0.9064
176 6B5 0.9063
177 L3L 0.9061
178 L2K 0.9060
179 2P3 0.9059
180 G2V 0.9059
181 ZEA 0.9057
182 2AN 0.9057
183 3AK 0.9056
184 AVA 0.9055
185 OA4 0.9055
186 JCZ 0.9053
187 A6W 0.9052
188 NW1 0.9052
189 BRY 0.9050
190 JRO 0.9049
191 EVO 0.9047
192 EMU 0.9044
193 HRD 0.9044
194 4FF 0.9041
195 3TI 0.9038
196 4AU 0.9036
197 NE2 0.9035
198 S98 0.9030
199 4K2 0.9029
200 BHM 0.9028
201 II4 0.9026
202 TH1 0.9025
203 XZ1 0.9024
204 WST 0.9023
205 BMZ 0.9021
206 397 0.9020
207 MYU 0.9019
208 7G2 0.9018
209 8M5 0.9016
210 2D2 0.9015
211 BHF 0.9015
212 X8E 0.9014
213 OPA 0.9011
214 MYC 0.9006
215 5FL 0.9003
216 ZAR 0.9002
217 Q4G 0.9001
218 ITE 0.8999
219 IQQ 0.8996
220 0LO 0.8996
221 MR4 0.8995
222 7FZ 0.8994
223 CX6 0.8994
224 NIY 0.8993
225 HWB 0.8993
226 E6Q 0.8993
227 833 0.8993
228 40N 0.8992
229 78Y 0.8988
230 XYP XYP 0.8988
231 NRA 0.8987
232 1DR 0.8985
233 2WU 0.8984
234 1FE 0.8974
235 7ZL 0.8968
236 FCW 0.8967
237 DX8 0.8967
238 RVE 0.8967
239 EES 0.8964
240 72H 0.8962
241 RDL 0.8962
242 135 0.8960
243 P9I 0.8957
244 AJ4 0.8956
245 42R 0.8956
246 NPZ 0.8953
247 Q5M 0.8952
248 MFR 0.8951
249 5TU 0.8951
250 LMZ 0.8948
251 H4B 0.8948
252 IW6 0.8947
253 1SF 0.8947
254 5E2 0.8946
255 AX1 0.8943
256 8SK 0.8943
257 EI1 0.8943
258 JNW 0.8942
259 CMG 0.8940
260 YEX 0.8938
261 JF8 0.8938
262 5ER 0.8936
263 BIO 0.8934
264 IQZ 0.8933
265 L5D 0.8931
266 S60 0.8929
267 NVS 0.8926
268 PNW 0.8923
269 CBE 0.8920
270 OTA 0.8919
271 YE6 0.8918
272 BGU 0.8918
273 4CN 0.8916
274 TRP 0.8916
275 KXN 0.8914
276 LI4 0.8913
277 9OF 0.8913
278 UN9 0.8913
279 DTQ 0.8912
280 68C 0.8909
281 041 0.8908
282 QR2 0.8908
283 X2M 0.8908
284 49P 0.8907
285 CHQ 0.8906
286 AXX 0.8905
287 8UY 0.8901
288 8HH 0.8901
289 B61 0.8901
290 ZSP 0.8898
291 0NJ 0.8896
292 AUV 0.8895
293 AQN 0.8894
294 H0V 0.8891
295 COL 0.8891
296 FYR 0.8889
297 40W 0.8888
298 5TZ 0.8888
299 C0W 0.8886
300 EQU 0.8886
301 WDW 0.8885
302 22T 0.8884
303 5VU 0.8880
304 58N 0.8879
305 M3F 0.8878
306 5YA 0.8875
307 JTF 0.8875
308 34L 0.8875
309 J8G 0.8873
310 YJX 0.8873
311 SDN 0.8873
312 0K7 0.8870
313 IXM 0.8870
314 IRH 0.8867
315 HFT 0.8866
316 B2E 0.8864
317 ASE 0.8863
318 T5J 0.8862
319 PNJ 0.8862
320 9C8 0.8861
321 19E 0.8860
322 LFN 0.8860
323 KF5 0.8857
324 U14 0.8855
325 38E 0.8853
326 4FC 0.8853
327 47V 0.8853
328 PCQ 0.8851
329 LUM 0.8850
330 KN1 0.8849
331 7G0 0.8849
332 5S9 0.8846
333 4HG 0.8846
334 A5H 0.8845
335 QS4 0.8845
336 INI 0.8843
337 4G2 0.8842
338 VM1 0.8842
339 IK1 0.8841
340 GAT 0.8840
341 3SU 0.8840
342 JF5 0.8838
343 M16 0.8837
344 LJ3 0.8836
345 MRE 0.8836
346 S0D 0.8835
347 QC1 0.8835
348 P4T 0.8835
349 244 0.8834
350 BBP 0.8834
351 TYP 0.8832
352 RKV 0.8831
353 GNV 0.8831
354 BHS 0.8830
355 A9E 0.8830
356 TQ1 0.8830
357 M78 0.8827
358 PE2 0.8826
359 MR5 0.8826
360 PD6 0.8824
361 FY8 0.8822
362 28A 0.8822
363 120 0.8821
364 6WL 0.8821
365 A05 0.8820
366 IOP 0.8819
367 AMR 0.8819
368 X8I 0.8818
369 3C3 0.8818
370 X2L 0.8818
371 124 0.8817
372 245 0.8816
373 6JO 0.8816
374 363 0.8816
375 HMO 0.8816
376 DE7 0.8815
377 801 0.8815
378 RSV 0.8813
379 6H2 0.8813
380 Q92 0.8813
381 UN4 0.8812
382 AIQ 0.8811
383 I0G 0.8810
384 XEV 0.8810
385 6QX 0.8808
386 96Z 0.8807
387 5F5 0.8801
388 UI2 0.8800
389 96R 0.8800
390 4MP 0.8800
391 TCR 0.8799
392 UX0 0.8797
393 PJK 0.8797
394 4Z9 0.8796
395 53X 0.8793
396 T02 0.8791
397 39Z 0.8790
398 CJN 0.8790
399 F1T 0.8785
400 NAL 0.8783
401 BBY 0.8783
402 1XS 0.8782
403 4AB 0.8782
404 SQM 0.8781
405 5DE 0.8779
406 SNP 0.8777
407 5TO 0.8777
408 36I 0.8775
409 802 0.8775
410 57U 0.8773
411 GNG 0.8773
412 EST 0.8772
413 GWD 0.8770
414 TVC 0.8768
415 RF2 0.8768
416 5P7 0.8765
417 XYS XYS 0.8765
418 CC5 0.8765
419 0X2 0.8764
420 ZJB 0.8763
421 XDL XYP 0.8761
422 6C8 0.8759
423 FNT 0.8758
424 OLU 0.8757
425 TFX 0.8756
426 ELH 0.8755
427 3Q0 0.8754
428 69W 0.8754
429 BXZ 0.8752
430 MJW 0.8752
431 GVI 0.8751
432 SLX 0.8751
433 5EZ 0.8749
434 HWH 0.8749
435 122 0.8748
436 CR4 0.8748
437 FT6 0.8748
438 1UW 0.8747
439 D25 0.8746
440 1QV 0.8745
441 PRL 0.8745
442 J3Z 0.8745
443 S1C 0.8744
444 DX7 0.8744
445 UN3 0.8744
446 SU9 0.8743
447 FER 0.8743
448 QUG 0.8742
449 9TF 0.8740
450 G6P 0.8740
451 92O 0.8739
452 1AJ 0.8739
453 U12 0.8738
454 5XM 0.8738
455 TXQ 0.8736
456 96U 0.8734
457 EAT 0.8733
458 XIF XYP 0.8733
459 XYP XIF 0.8733
460 IIH 0.8732
461 8E3 0.8731
462 H2B 0.8729
463 DLZ 0.8728
464 KU1 0.8727
465 2UD 0.8727
466 ML1 0.8727
467 OAL 0.8725
468 AOY 0.8724
469 0FR 0.8724
470 FZB 0.8723
471 1YL 0.8722
472 EV2 0.8721
473 X48 0.8719
474 M4N 0.8719
475 LC1 0.8718
476 5XL 0.8717
477 Q11 0.8716
478 205 0.8716
479 XIL 0.8716
480 79X 0.8715
481 907 0.8715
482 EBB 0.8714
483 WA2 0.8714
484 121 0.8714
485 HBI 0.8710
486 YZ9 0.8708
487 CFK 0.8707
488 OUA 0.8705
489 GJK 0.8704
490 VUP 0.8703
491 6FG 0.8703
492 6ZE 0.8702
493 9BF 0.8700
494 BP7 0.8696
495 HCC 0.8696
496 ZIP 0.8694
497 1ER 0.8693
498 LZ7 0.8692
499 SXX 0.8691
500 GAL PHB 0.8689
501 3UG 0.8687
502 DEH 0.8685
503 B21 0.8683
504 4F8 0.8682
505 0MB 0.8679
506 62D 0.8676
507 3VQ 0.8675
508 E3U 0.8673
509 6VW 0.8671
510 0XR 0.8668
511 XYP XDN 0.8667
512 XDN XYP 0.8667
513 52F 0.8665
514 MR6 0.8665
515 M08 0.8664
516 GF7 0.8664
517 MXM 0.8664
518 6FX 0.8663
519 RHN 0.8662
520 56N 0.8658
521 XCG 0.8658
522 EWG 0.8657
523 LJ1 0.8656
524 4QX 0.8656
525 K7H 0.8656
526 G14 0.8655
527 GJB 0.8654
528 ZZA 0.8652
529 OUG 0.8651
530 JMG 0.8651
531 T21 0.8650
532 V2Z 0.8649
533 NBZ GLA 0.8647
534 MEX 0.8646
535 5WM 0.8643
536 6P3 0.8641
537 4UM 0.8640
538 6PB 0.8640
539 IRG 0.8636
540 U19 0.8635
541 PNG 0.8632
542 TMG 0.8630
543 4RG 0.8630
544 1Q1 0.8627
545 MQR 0.8625
546 DL6 0.8624
547 QME 0.8623
548 NPL 0.8622
549 334 0.8620
550 5M2 0.8620
551 2Q0 0.8619
552 AO 0.8617
553 J45 0.8616
554 DMB 0.8615
555 ALH 0.8615
556 2PW 0.8610
557 4DE 0.8609
558 6MW 0.8608
559 5CJ 0.8605
560 FD7 0.8604
561 SSY 0.8603
562 F38 0.8600
563 90G 0.8594
564 RNP 0.8594
565 WCU 0.8593
566 ZHA 0.8592
567 32F 0.8591
568 FF2 0.8588
569 108 0.8586
570 3RP 0.8583
571 4P9 0.8580
572 MXD 0.8580
573 TID 0.8579
574 PQM 0.8579
575 PQS 0.8578
576 UQ1 0.8575
577 X0T 0.8573
578 QNM 0.8570
579 APQ 0.8569
580 51Y 0.8569
581 BXS 0.8567
582 54X 0.8566
583 BG6 0.8565
584 NQ7 0.8564
585 ID8 0.8560
586 SNB 0.8559
587 DTR 0.8552
588 2PV 0.8551
589 NFZ 0.8549
590 9K2 0.8545
591 HPX 0.8544
592 3IL 0.8543
593 JVD 0.8540
594 2GD 0.8536
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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