Receptor
PDB id Resolution Class Description Source Keywords
4uvx 1.95 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 3-(4- CHLOROPHENYL)-5-FLUORO-1,2-DIHYDROISOQUINOLIN-1-ONE HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FRIBOSYLATION 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
ZN A:2165;
B:2164;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:2164;
A:2167;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:2162;
B:2163;
A:2163;
A:2162;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
H2W A:2166;
B:2165;
Valid;
Valid;
none;
none;
ic50 = 11 nM
273.689 C15 H9 Cl F N O c1cc2...
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: H2W; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 H2W 1 1
2 W8L 0.596491 0.939394
3 CDJ 0.586207 0.837838
4 SGW 0.566667 0.794872
Similar Ligands (3D)
Ligand no: 1; Ligand: H2W; Similar ligands found: 587
No: Ligand Similarity coefficient
1 E9L 1.0000
2 VT3 0.9998
3 M3W 0.9997
4 RGK 0.9944
5 NKI 0.9912
6 1V1 0.9879
7 A73 0.9876
8 20D 0.9867
9 5WW 0.9851
10 25F 0.9833
11 5NN 0.9828
12 27F 0.9796
13 WLH 0.9793
14 SZ5 0.9785
15 3F4 0.9779
16 BJ4 0.9768
17 DFL 0.9765
18 AGI 0.9701
19 3GX 0.9690
20 1UZ 0.9687
21 F40 0.9679
22 7L4 0.9663
23 08C 0.9657
24 O9T 0.9646
25 91F 0.9646
26 O9Z 0.9631
27 A63 0.9629
28 1V3 0.9612
29 D64 0.9608
30 1HP 0.9561
31 6BK 0.9558
32 NAR 0.9558
33 1V4 0.9546
34 6DQ 0.9518
35 P4L 0.9507
36 DXK 0.9504
37 2QU 0.9497
38 9CE 0.9490
39 338 0.9462
40 0DF 0.9454
41 YE7 0.9454
42 LU2 0.9453
43 DFV 0.9453
44 O53 0.9451
45 NU3 0.9447
46 1V0 0.9447
47 F36 0.9445
48 3WL 0.9436
49 1UT 0.9434
50 KMP 0.9434
51 7LU 0.9428
52 1Q4 0.9428
53 PIQ 0.9425
54 3WK 0.9423
55 97K 0.9421
56 5P3 0.9420
57 IDZ 0.9418
58 NYJ 0.9408
59 Q0K 0.9408
60 LI7 0.9396
61 A64 0.9396
62 3JC 0.9395
63 1UR 0.9382
64 GEN 0.9380
65 CWE 0.9380
66 2QV 0.9372
67 QUE 0.9371
68 FHI 0.9368
69 IY5 0.9363
70 6JM 0.9353
71 57D 0.9347
72 2ZI 0.9332
73 5ZM 0.9324
74 UAY 0.9311
75 F18 0.9305
76 5E5 0.9303
77 AP6 0.9294
78 6TJ 0.9293
79 BUX 0.9291
80 196 0.9291
81 O9Q 0.9288
82 B7H 0.9288
83 5B2 0.9270
84 2GQ 0.9270
85 R4E 0.9267
86 U13 0.9264
87 1FL 0.9260
88 3WO 0.9257
89 3WN 0.9257
90 H75 0.9252
91 J8D 0.9249
92 1R5 0.9247
93 C4E 0.9245
94 272 0.9241
95 WG8 0.9241
96 VBC 0.9240
97 S1D 0.9239
98 H32 0.9238
99 JSX 0.9236
100 1EL 0.9236
101 ZRL 0.9236
102 LVY 0.9233
103 1V8 0.9230
104 MRI 0.9228
105 HH6 0.9228
106 3CA 0.9228
107 DDC 0.9225
108 IDD 0.9218
109 7FC 0.9215
110 6QT 0.9213
111 697 0.9210
112 HUL 0.9206
113 6XC 0.9190
114 31F 0.9188
115 3G5 0.9185
116 06R 0.9182
117 DX2 0.9181
118 JKN 0.9177
119 29F 0.9174
120 6JP 0.9169
121 4ZF 0.9162
122 5V7 0.9157
123 7EH 0.9150
124 A9B 0.9150
125 SAK 0.9148
126 DH2 0.9147
127 SNJ 0.9141
128 LR2 0.9141
129 3WJ 0.9139
130 0UL 0.9138
131 9JT 0.9138
132 LIG 0.9133
133 4L2 0.9133
134 AVX 0.9131
135 NIF 0.9130
136 3D8 0.9130
137 OSY 0.9130
138 18E 0.9130
139 AV6 0.9125
140 B4L 0.9125
141 CUE 0.9121
142 2JX 0.9121
143 ECZ 0.9120
144 4NR 0.9119
145 0OK 0.9116
146 5WT 0.9116
147 FSE 0.9114
148 2UV 0.9113
149 H35 0.9110
150 XAV 0.9109
151 3AK 0.9109
152 W2E 0.9105
153 LWS 0.9104
154 G2V 0.9100
155 MHB 0.9098
156 IQW 0.9096
157 F08 0.9090
158 ZRK 0.9090
159 6B5 0.9086
160 MYU 0.9085
161 DQH 0.9083
162 JFS 0.9082
163 U4J 0.9080
164 0H5 0.9079
165 GN5 0.9078
166 L3L 0.9077
167 BHM 0.9076
168 3TI 0.9075
169 A6W 0.9070
170 5FL 0.9067
171 IKY 0.9067
172 KWB 0.9066
173 OA4 0.9061
174 AUY 0.9061
175 JCZ 0.9058
176 4K2 0.9056
177 5DN 0.9053
178 8M5 0.9047
179 IMK 0.9046
180 8G6 0.9046
181 0SY 0.9045
182 WST 0.9044
183 EMU 0.9044
184 0LO 0.9044
185 5F8 0.9043
186 BMZ 0.9043
187 BRY 0.9042
188 MBP 0.9041
189 CC6 0.9040
190 4GU 0.9040
191 MYC 0.9038
192 ZEA 0.9037
193 397 0.9034
194 II4 0.9033
195 HRD 0.9029
196 CZ0 0.9029
197 S98 0.9023
198 JRO 0.9021
199 2AN 0.9021
200 LL1 0.9020
201 ZAR 0.9016
202 5E1 0.9016
203 NW1 0.9014
204 NE2 0.9011
205 X8E 0.9008
206 HWB 0.9008
207 BHF 0.9005
208 833 0.9005
209 AVA 0.9002
210 4AU 0.9002
211 MR4 0.9001
212 2D2 0.9001
213 XZ1 0.8997
214 4FF 0.8991
215 EVO 0.8988
216 7G2 0.8987
217 EI1 0.8986
218 E6Q 0.8984
219 135 0.8984
220 OPA 0.8984
221 CX6 0.8983
222 NIY 0.8981
223 DX8 0.8980
224 TVZ 0.8979
225 40N 0.8978
226 RVE 0.8978
227 2P3 0.8977
228 NPZ 0.8977
229 EES 0.8977
230 2WU 0.8972
231 5ER 0.8971
232 7FZ 0.8970
233 1SF 0.8970
234 NRA 0.8968
235 78Y 0.8967
236 5TU 0.8964
237 RDL 0.8963
238 1DR 0.8960
239 H4B 0.8959
240 TH1 0.8959
241 L2K 0.8958
242 Q4G 0.8956
243 H0V 0.8955
244 CMG 0.8954
245 JF8 0.8950
246 LMZ 0.8950
247 P9I 0.8949
248 ITE 0.8946
249 72H 0.8945
250 1FE 0.8944
251 MFR 0.8943
252 5E2 0.8942
253 7ZL 0.8941
254 IW6 0.8939
255 UN9 0.8938
256 YEX 0.8934
257 8UY 0.8934
258 YE6 0.8932
259 IQQ 0.8932
260 AX1 0.8932
261 0NJ 0.8929
262 8SK 0.8927
263 TRP 0.8925
264 X2M 0.8924
265 LI4 0.8923
266 CHQ 0.8923
267 NVS 0.8923
268 CBE 0.8922
269 041 0.8917
270 COL 0.8910
271 68C 0.8908
272 4CN 0.8907
273 KXN 0.8903
274 S60 0.8901
275 IRH 0.8900
276 Q5M 0.8900
277 FYR 0.8900
278 9OF 0.8900
279 ZSP 0.8897
280 AXX 0.8895
281 DTQ 0.8895
282 6T5 0.8894
283 PNW 0.8893
284 5YA 0.8892
285 QS4 0.8892
286 6H2 0.8892
287 AQN 0.8891
288 BGU 0.8890
289 L5D 0.8888
290 SDN 0.8886
291 IOP 0.8885
292 8HH 0.8884
293 KF5 0.8884
294 5VU 0.8881
295 HFT 0.8880
296 QR2 0.8879
297 FCW 0.8878
298 EQU 0.8877
299 38E 0.8875
300 OTA 0.8874
301 F1T 0.8872
302 IXM 0.8872
303 IQZ 0.8872
304 QC1 0.8868
305 JNW 0.8867
306 J8G 0.8865
307 IK1 0.8865
308 M3F 0.8864
309 U14 0.8864
310 BIO 0.8863
311 PNJ 0.8861
312 B61 0.8859
313 0K7 0.8857
314 47V 0.8856
315 9C8 0.8855
316 B2E 0.8855
317 5TZ 0.8854
318 49P 0.8854
319 34L 0.8853
320 LUM 0.8852
321 7G0 0.8851
322 ASE 0.8849
323 PCQ 0.8849
324 AIQ 0.8848
325 UN4 0.8847
326 WDW 0.8846
327 C0W 0.8844
328 S0D 0.8844
329 58N 0.8841
330 M16 0.8841
331 4FC 0.8838
332 6QX 0.8836
333 6JO 0.8835
334 MR5 0.8834
335 53X 0.8831
336 3SU 0.8828
337 4HG 0.8828
338 MRE 0.8827
339 96Z 0.8827
340 A05 0.8826
341 RSV 0.8824
342 KN1 0.8824
343 A9E 0.8823
344 T5J 0.8823
345 120 0.8823
346 TYP 0.8823
347 124 0.8821
348 BHS 0.8821
349 I0G 0.8820
350 5S9 0.8820
351 FY8 0.8820
352 CJN 0.8819
353 P4T 0.8819
354 X2L 0.8819
355 TQ1 0.8818
356 801 0.8817
357 LJ3 0.8816
358 GAT 0.8814
359 INI 0.8813
360 22T 0.8811
361 XYS XYS 0.8811
362 X8I 0.8810
363 PJK 0.8809
364 DE7 0.8809
365 1UW 0.8808
366 4Z9 0.8808
367 EST 0.8807
368 YJX 0.8807
369 40W 0.8806
370 244 0.8805
371 LFN 0.8802
372 PE2 0.8802
373 TCR 0.8800
374 BBP 0.8800
375 AUV 0.8800
376 NAL 0.8799
377 6WL 0.8798
378 JTF 0.8798
379 CC5 0.8797
380 19E 0.8796
381 RKV 0.8795
382 245 0.8795
383 28A 0.8790
384 RF2 0.8788
385 A5H 0.8788
386 VM1 0.8786
387 M78 0.8785
388 3Q0 0.8785
389 36I 0.8785
390 HMO 0.8784
391 57U 0.8780
392 FNT 0.8780
393 5DE 0.8780
394 OLU 0.8779
395 UX0 0.8778
396 4G2 0.8778
397 EBB 0.8772
398 XEV 0.8771
399 5EZ 0.8771
400 XDL XYP 0.8771
401 IIH 0.8770
402 GVI 0.8770
403 T21 0.8768
404 0X2 0.8767
405 6WU 0.8767
406 PD6 0.8766
407 GWD 0.8766
408 DX7 0.8766
409 TFX 0.8765
410 GNV 0.8765
411 39Z 0.8765
412 363 0.8761
413 BBY 0.8757
414 G6P 0.8757
415 HWH 0.8756
416 1XS 0.8755
417 J3Z 0.8755
418 Q92 0.8754
419 FER 0.8754
420 1AJ 0.8754
421 MJW 0.8753
422 KU1 0.8753
423 5TO 0.8751
424 AOY 0.8750
425 6C8 0.8750
426 ZJB 0.8750
427 5XM 0.8750
428 AMR 0.8749
429 92O 0.8748
430 QUG 0.8748
431 SNP 0.8748
432 SLX 0.8746
433 H2B 0.8746
434 122 0.8745
435 121 0.8742
436 TVC 0.8741
437 802 0.8739
438 IPJ 0.8738
439 5F5 0.8737
440 T02 0.8735
441 BXZ 0.8732
442 LTN 0.8730
443 SU9 0.8730
444 79X 0.8729
445 GJB 0.8729
446 U12 0.8728
447 LC1 0.8726
448 SQM 0.8725
449 CFK 0.8723
450 FZB 0.8723
451 ELH 0.8722
452 S1C 0.8721
453 9BF 0.8721
454 GNG 0.8716
455 CR4 0.8715
456 5P7 0.8715
457 5XL 0.8715
458 8E3 0.8714
459 2UD 0.8713
460 D25 0.8713
461 WA2 0.8712
462 205 0.8712
463 OAL 0.8711
464 HBI 0.8711
465 YZ9 0.8709
466 4F8 0.8708
467 DLZ 0.8707
468 OUA 0.8706
469 UN3 0.8705
470 1QV 0.8705
471 ZIP 0.8704
472 3C3 0.8703
473 XYP XIF 0.8702
474 XIF XYP 0.8702
475 B21 0.8702
476 NBZ GLA 0.8702
477 6FG 0.8698
478 6FX 0.8698
479 LZ7 0.8697
480 6VW 0.8697
481 9TF 0.8696
482 69W 0.8694
483 HCC 0.8694
484 PRL 0.8693
485 E3U 0.8692
486 1YL 0.8688
487 X48 0.8686
488 MXM 0.8685
489 96U 0.8684
490 XYP XDN 0.8683
491 XDN XYP 0.8683
492 SXX 0.8683
493 DEH 0.8683
494 0XR 0.8682
495 3UG 0.8678
496 Q11 0.8676
497 OUG 0.8675
498 4AB 0.8672
499 GJK 0.8670
500 XIL 0.8670
501 5M2 0.8669
502 56N 0.8667
503 5CJ 0.8667
504 M08 0.8667
505 ML1 0.8666
506 EWG 0.8664
507 UI2 0.8664
508 62D 0.8664
509 M4N 0.8663
510 5WM 0.8660
511 KLV 0.8659
512 4QX 0.8658
513 LJ1 0.8657
514 0MB 0.8656
515 MR6 0.8655
516 GAL PHB 0.8651
517 AO 0.8650
518 1ER 0.8649
519 TXQ 0.8649
520 2Q0 0.8647
521 3VQ 0.8647
522 DMB 0.8645
523 XCG 0.8644
524 F38 0.8641
525 96R 0.8640
526 52F 0.8640
527 ALH 0.8636
528 6ZE 0.8635
529 BO1 0.8634
530 J45 0.8632
531 RHN 0.8632
532 4YF 0.8628
533 VUP 0.8627
534 JMG 0.8625
535 BP7 0.8624
536 907 0.8623
537 DL6 0.8621
538 4UM 0.8618
539 0FR 0.8614
540 U19 0.8611
541 EDZ 0.8611
542 GF7 0.8607
543 6P3 0.8607
544 4DE 0.8606
545 2PW 0.8606
546 ZZA 0.8605
547 32F 0.8602
548 TMG 0.8602
549 6MW 0.8601
550 BIK 0.8599
551 MQR 0.8599
552 ZHA 0.8596
553 RNP 0.8596
554 FD7 0.8594
555 OAI 0.8593
556 IRG 0.8590
557 QNM 0.8590
558 V2Z 0.8588
559 2PV 0.8587
560 MT6 0.8586
561 PQM 0.8586
562 90G 0.8583
563 G14 0.8580
564 TID 0.8578
565 68B 0.8577
566 51Y 0.8576
567 4P9 0.8575
568 SSY 0.8573
569 3IL 0.8567
570 X0T 0.8566
571 NPL 0.8564
572 ID8 0.8560
573 6PB 0.8560
574 BXS 0.8558
575 FF2 0.8554
576 TES 0.8554
577 SNB 0.8550
578 88X 0.8548
579 DTR 0.8546
580 17M 0.8545
581 BG6 0.8544
582 FHV 0.8544
583 609 0.8543
584 PQS 0.8541
585 1Q1 0.8540
586 MXD 0.8520
587 APQ 0.8519
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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