Receptor
PDB id Resolution Class Description Source Keywords
4ux4 1.8 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 1-MET METHYLPHENYL)-5-OXO-5,6-DIHYDRO-1,6-NAPHTHYRIDIN-1-IUM HOMO SAPIENS TRANSFERASE DIPHTHERIA TOXIN LIKE FOLD ADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND EVALUATION IN ARYLNAPHTHYRIDINONES, ARYLPYRIDOPYRIMIDINONES AND T TETRAHYDRO DERIVATIVES AS INHIBITORS OF THE TANKYRA BIOORG.MED.CHEM. V. 23 3013 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...
E9L B:2162;
A:2162;
 Valid;
Valid;
 none;
none;
 submit data
251.303 C16 H15 N2 O Cc1cc...
ZN B:2163;
A:2163;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:2166;
B:2166;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BUY 1.9 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 5-MET (4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)IMIDAZOLIDINE-2,4- HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FRIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PARA-SUBSTITUTED 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-O POTENT AND SELECTIVE TANKYRASE INHIBITORS. CHEMMEDCHEM V. 8 1978 2013
Members (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
13 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
14 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
15 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
16 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
17 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
18 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
19 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
20 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
21 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
22 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
23 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
24 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
25 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
26 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
27 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
28 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
29 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
30 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
31 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
32 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
33 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
34 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
35 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
36 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
37 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
38 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
39 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
40 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
41 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
42 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
43 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
44 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
45 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
46 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
47 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
48 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
49 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
50 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
51 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
52 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
53 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
54 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
55 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
56 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
57 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
58 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
59 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
60 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
70% Homology Family (90)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6QXU ic50 = 7 nM JKN C17 H14 F2 N2 O2 CC(C)(c1cc....
2 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
3 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
4 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
5 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
6 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
7 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
8 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
9 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
10 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
11 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
12 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
13 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
14 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
15 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
16 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
17 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
18 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
19 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
20 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
21 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
22 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
23 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
24 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
25 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
26 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
27 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
28 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
29 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
30 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
31 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
32 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
33 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
34 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
35 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
36 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
37 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
38 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
39 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
40 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
41 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
42 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
43 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
44 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
45 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
46 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
47 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
48 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
49 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
50 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
51 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
52 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
53 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
54 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
55 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
56 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
57 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
58 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
59 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
60 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
61 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
62 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
63 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
64 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
65 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
66 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
67 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
68 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
69 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
70 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
71 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
72 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
73 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
74 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
75 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
76 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
77 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
78 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
79 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
80 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
81 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
82 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
83 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
84 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
85 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
86 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
87 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
88 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
89 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
90 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (97)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QXU ic50 = 7 nM JKN C17 H14 F2 N2 O2 CC(C)(c1cc....
2 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
3 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
4 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
5 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
6 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
7 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
8 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
9 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
10 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
11 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
12 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
13 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
14 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
15 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
16 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
17 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
18 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
19 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
20 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
21 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
22 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
23 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
24 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
25 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
26 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
27 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
28 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
29 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
30 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
31 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
32 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
33 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
34 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
35 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
36 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
37 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
38 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
39 4UVW ic50 = 19 nM NYJ C17 H15 N O Cc1cccc2c1....
40 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
41 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
42 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
43 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
44 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
45 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
46 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
47 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
48 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
49 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
50 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
51 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
52 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
53 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
54 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
55 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
56 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
57 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
58 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
59 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
60 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
61 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
62 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
63 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
64 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
65 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
66 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
67 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
68 5OWS - KC8 C18 H16 N4 O2 C[C@@]1(CN....
69 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
70 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
71 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
72 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
73 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
74 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
75 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
76 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
77 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
78 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
79 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
80 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
81 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
82 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
83 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
84 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
85 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
86 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
87 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
88 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
89 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
90 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
91 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
92 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
93 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
94 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
95 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
96 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
97 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E9L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E9L 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E9L; Similar ligands found: 608
No: Ligand Similarity coefficient
1 CDJ 1.0000
2 H2W 1.0000
3 W8L 1.0000
4 M3W 0.9981
5 VT3 0.9979
6 RGK 0.9962
7 NKI 0.9888
8 5WW 0.9857
9 BJ4 0.9843
10 SGW 0.9833
11 20D 0.9813
12 WLH 0.9811
13 1V1 0.9804
14 SZ5 0.9791
15 A73 0.9781
16 3F4 0.9777
17 DFL 0.9761
18 25F 0.9754
19 5NN 0.9749
20 27F 0.9728
21 F40 0.9720
22 AGI 0.9709
23 08C 0.9673
24 1UZ 0.9655
25 D64 0.9651
26 1V3 0.9650
27 3GX 0.9646
28 O9T 0.9645
29 O9Z 0.9634
30 1HP 0.9624
31 91F 0.9608
32 6BK 0.9586
33 A63 0.9578
34 NAR 0.9568
35 7L4 0.9540
36 6DQ 0.9529
37 1V4 0.9519
38 97K 0.9511
39 O53 0.9506
40 1UT 0.9487
41 UAY 0.9483
42 DFV 0.9480
43 DXK 0.9473
44 9CE 0.9469
45 LU2 0.9467
46 Q0K 0.9464
47 FHI 0.9461
48 1V0 0.9458
49 7LU 0.9457
50 PIQ 0.9456
51 1Q4 0.9452
52 NYJ 0.9446
53 3WK 0.9443
54 CWE 0.9442
55 3JC 0.9441
56 F36 0.9439
57 NU3 0.9435
58 3WL 0.9429
59 KMP 0.9428
60 2QU 0.9427
61 1UR 0.9423
62 P4L 0.9421
63 A64 0.9415
64 338 0.9413
65 IDZ 0.9393
66 LI7 0.9392
67 IY5 0.9392
68 GEN 0.9391
69 57D 0.9391
70 QUE 0.9376
71 1V8 0.9364
72 6JM 0.9361
73 2ZI 0.9357
74 5ZM 0.9355
75 5P3 0.9349
76 AP6 0.9342
77 BUX 0.9329
78 ECZ 0.9327
79 0DF 0.9320
80 1R5 0.9307
81 DDC 0.9297
82 YE7 0.9297
83 6XC 0.9296
84 O9Q 0.9295
85 B7H 0.9290
86 3WO 0.9288
87 3WN 0.9288
88 J8D 0.9288
89 1FL 0.9286
90 5B2 0.9284
91 2QV 0.9282
92 AV6 0.9274
93 3TI 0.9270
94 H32 0.9268
95 7FC 0.9260
96 WG8 0.9257
97 LVY 0.9256
98 196 0.9254
99 F18 0.9253
100 R4E 0.9253
101 LI4 0.9250
102 IDD 0.9248
103 1EL 0.9243
104 ZRL 0.9242
105 HUL 0.9239
106 272 0.9235
107 MRI 0.9235
108 C4E 0.9228
109 HH6 0.9227
110 FSE 0.9227
111 6QT 0.9226
112 3G5 0.9221
113 06R 0.9218
114 TH1 0.9217
115 U13 0.9216
116 6TJ 0.9216
117 31F 0.9215
118 3CA 0.9214
119 3WJ 0.9209
120 JKN 0.9202
121 SAK 0.9197
122 697 0.9187
123 9JT 0.9183
124 4L2 0.9179
125 3D8 0.9175
126 DX2 0.9171
127 4NR 0.9170
128 AVX 0.9168
129 29F 0.9163
130 MYU 0.9162
131 LR2 0.9161
132 W2E 0.9157
133 6JP 0.9155
134 B4L 0.9154
135 CUE 0.9152
136 5E5 0.9149
137 6B5 0.9148
138 NIF 0.9146
139 SNJ 0.9143
140 DH2 0.9139
141 IQW 0.9138
142 IMK 0.9137
143 DQH 0.9137
144 0H5 0.9136
145 JFS 0.9135
146 U4J 0.9129
147 5E1 0.9128
148 MYC 0.9126
149 8M5 0.9124
150 AIQ 0.9122
151 A9B 0.9122
152 L3L 0.9121
153 LWS 0.9117
154 LIG 0.9116
155 4ZF 0.9115
156 XAV 0.9111
157 NW1 0.9111
158 7EH 0.9107
159 H75 0.9105
160 2GQ 0.9104
161 18E 0.9104
162 AUY 0.9104
163 EMU 0.9104
164 4K2 0.9100
165 OA4 0.9098
166 VBC 0.9092
167 5V7 0.9091
168 OSY 0.9091
169 H35 0.9090
170 ZRK 0.9090
171 JCZ 0.9090
172 3AK 0.9090
173 F08 0.9089
174 G2V 0.9088
175 TVZ 0.9087
176 JSX 0.9086
177 BRY 0.9086
178 2JX 0.9086
179 A6W 0.9085
180 2UV 0.9085
181 7M2 0.9084
182 S1D 0.9083
183 BMZ 0.9080
184 5DN 0.9080
185 MHB 0.9080
186 T5J 0.9075
187 XYP XYP 0.9075
188 0SY 0.9074
189 0UL 0.9073
190 X8E 0.9066
191 II4 0.9059
192 ZTW 0.9058
193 A9E 0.9058
194 H0V 0.9056
195 GN5 0.9050
196 L2K 0.9048
197 CZ0 0.9048
198 XZ1 0.9047
199 5WT 0.9045
200 CC6 0.9039
201 ZAR 0.9036
202 WST 0.9035
203 ZEA 0.9033
204 2AN 0.9033
205 LL1 0.9033
206 NPZ 0.9032
207 0OK 0.9029
208 MR4 0.9029
209 BHF 0.9027
210 4AU 0.9026
211 5F8 0.9024
212 MRE 0.9023
213 1SF 0.9023
214 397 0.9020
215 CX6 0.9019
216 JRO 0.9013
217 H4B 0.9013
218 QUG 0.9011
219 HWB 0.9006
220 RVE 0.9006
221 EES 0.9004
222 7G2 0.9003
223 CMG 0.9000
224 NIY 0.9000
225 22T 0.8999
226 CHQ 0.8997
227 UN4 0.8994
228 E6Q 0.8994
229 RDL 0.8992
230 I0G 0.8992
231 QC1 0.8991
232 2P3 0.8991
233 7FZ 0.8988
234 40N 0.8984
235 8G6 0.8984
236 8UY 0.8984
237 DX8 0.8983
238 WDW 0.8982
239 5OR 0.8977
240 CR4 0.8967
241 UN9 0.8967
242 KWB 0.8966
243 YE6 0.8966
244 TRP 0.8964
245 6QX 0.8961
246 YEX 0.8961
247 IW6 0.8961
248 HRD 0.8960
249 LMZ 0.8955
250 Q4G 0.8953
251 PNW 0.8953
252 ZSP 0.8953
253 Q5M 0.8950
254 JNW 0.8949
255 4FF 0.8948
256 OPA 0.8947
257 AXX 0.8942
258 MBP 0.8940
259 MFR 0.8939
260 5ER 0.8939
261 U14 0.8938
262 AX1 0.8937
263 B2E 0.8935
264 4RG 0.8933
265 NRA 0.8933
266 X2M 0.8932
267 72H 0.8928
268 0LO 0.8928
269 5E2 0.8927
270 5FL 0.8927
271 68C 0.8921
272 5YA 0.8921
273 34L 0.8918
274 FCW 0.8916
275 0NJ 0.8915
276 J8G 0.8915
277 Q92 0.8915
278 IKY 0.8913
279 PNJ 0.8913
280 5VU 0.8912
281 KF5 0.8911
282 4GU 0.8910
283 4CN 0.8910
284 TVC 0.8910
285 47V 0.8909
286 IRH 0.8907
287 ASE 0.8906
288 GAT 0.8905
289 KXN 0.8905
290 S98 0.8904
291 P9I 0.8904
292 NVS 0.8903
293 IK1 0.8903
294 DTQ 0.8901
295 OTA 0.8900
296 SDN 0.8897
297 YJX 0.8897
298 JTF 0.8896
299 6FX 0.8896
300 78Y 0.8895
301 JF8 0.8894
302 NE2 0.8894
303 9OF 0.8892
304 0K7 0.8892
305 8HH 0.8890
306 FYR 0.8890
307 ML1 0.8889
308 EVO 0.8889
309 833 0.8889
310 QS4 0.8888
311 PJK 0.8887
312 IQZ 0.8885
313 S0D 0.8883
314 8SK 0.8882
315 IQQ 0.8880
316 FZB 0.8878
317 245 0.8878
318 EQU 0.8878
319 XYS XYS 0.8877
320 5AD 0.8877
321 1DR 0.8875
322 A5H 0.8875
323 TYP 0.8874
324 T21 0.8874
325 CJN 0.8874
326 FY8 0.8873
327 RSV 0.8873
328 041 0.8872
329 5TU 0.8872
330 UI2 0.8871
331 2WU 0.8870
332 IXM 0.8870
333 AQN 0.8868
334 BGC BGC 0.8867
335 5S9 0.8866
336 4HG 0.8866
337 MR5 0.8865
338 EBB 0.8865
339 FNT 0.8863
340 4FC 0.8862
341 DLZ 0.8861
342 120 0.8860
343 38E 0.8858
344 6JO 0.8857
345 RF2 0.8854
346 1FE 0.8853
347 58N 0.8852
348 PCQ 0.8852
349 X8I 0.8851
350 5EZ 0.8851
351 40W 0.8851
352 96Z 0.8850
353 7G0 0.8849
354 3C3 0.8849
355 COL 0.8848
356 P4T 0.8848
357 4Z9 0.8848
358 L5D 0.8847
359 9C8 0.8846
360 MT6 0.8845
361 801 0.8844
362 LUM 0.8843
363 INI 0.8843
364 HFT 0.8842
365 IIH 0.8841
366 TQ1 0.8835
367 NAL 0.8835
368 MJW 0.8832
369 2D2 0.8831
370 6WL 0.8830
371 KN1 0.8830
372 M16 0.8830
373 135 0.8830
374 124 0.8828
375 AVA 0.8828
376 EST 0.8827
377 69W 0.8827
378 B61 0.8825
379 EDZ 0.8824
380 DEH 0.8824
381 GVI 0.8823
382 TCR 0.8823
383 5KN 0.8822
384 53X 0.8822
385 BXZ 0.8821
386 DE7 0.8821
387 244 0.8821
388 BBY 0.8820
389 DNQ 0.8819
390 0MB 0.8816
391 A05 0.8815
392 IPJ 0.8815
393 1AJ 0.8814
394 BBP 0.8814
395 ITE 0.8812
396 4P9 0.8811
397 ECS 0.8810
398 HMO 0.8810
399 GWD 0.8810
400 SLX 0.8809
401 NBZ GLA 0.8809
402 C0W 0.8804
403 LFN 0.8803
404 5P7 0.8803
405 PE2 0.8802
406 XDL XYP 0.8801
407 3SU 0.8800
408 0X2 0.8800
409 HWH 0.8800
410 4YE 0.8798
411 GJB 0.8797
412 KU1 0.8795
413 DX7 0.8794
414 E3U 0.8793
415 ISX 0.8793
416 X2L 0.8790
417 S60 0.8789
418 122 0.8787
419 UX0 0.8785
420 7ZL 0.8784
421 6VW 0.8783
422 1UW 0.8783
423 3Q0 0.8783
424 S13 0.8782
425 DMB 0.8780
426 XEV 0.8780
427 F1T 0.8780
428 ZIP 0.8779
429 5DE 0.8779
430 57U 0.8779
431 4Z1 0.8778
432 39Z 0.8778
433 LZ7 0.8776
434 QR2 0.8776
435 IOP 0.8776
436 121 0.8775
437 HCC 0.8775
438 U12 0.8774
439 J3Z 0.8773
440 1XS 0.8772
441 ZJB 0.8772
442 GB4 0.8771
443 6C8 0.8770
444 M3F 0.8769
445 D25 0.8763
446 SU9 0.8763
447 802 0.8763
448 B21 0.8761
449 5XM 0.8758
450 6H2 0.8755
451 ELH 0.8753
452 8E3 0.8752
453 5TO 0.8752
454 BIO 0.8752
455 5XL 0.8749
456 RKV 0.8749
457 WA2 0.8746
458 PD6 0.8745
459 APQ 0.8743
460 DL6 0.8743
461 OUA 0.8742
462 GNG 0.8742
463 205 0.8742
464 19E 0.8741
465 9BF 0.8741
466 797 0.8740
467 AOY 0.8739
468 28A 0.8737
469 FER 0.8737
470 AUV 0.8737
471 YZ9 0.8736
472 2Q0 0.8733
473 36I 0.8733
474 TFX 0.8733
475 Q7U 0.8732
476 OLU 0.8730
477 M08 0.8726
478 AMR 0.8726
479 ESR 0.8725
480 UN3 0.8725
481 VM1 0.8722
482 2UD 0.8721
483 4YF 0.8717
484 SQM 0.8717
485 BGU 0.8713
486 6FG 0.8712
487 U19 0.8709
488 LC1 0.8707
489 M78 0.8704
490 5TZ 0.8702
491 4AB 0.8702
492 GF7 0.8701
493 CFK 0.8701
494 RHN 0.8701
495 OUG 0.8699
496 J45 0.8697
497 XYP XDN 0.8695
498 GJK 0.8694
499 PRL 0.8693
500 0XR 0.8692
501 4G2 0.8689
502 6WU 0.8688
503 LJ1 0.8687
504 4F8 0.8687
505 658 0.8685
506 MXM 0.8685
507 5M2 0.8684
508 147 0.8682
509 G6P 0.8681
510 52F 0.8680
511 AO 0.8680
512 363 0.8680
513 RNP 0.8679
514 334 0.8678
515 S1C 0.8678
516 OAL 0.8677
517 49P 0.8677
518 XYS XYP 0.8676
519 5CJ 0.8675
520 EAT 0.8675
521 XYP XIF 0.8671
522 27M 0.8671
523 Q11 0.8670
524 K7H 0.8668
525 4QX 0.8668
526 123 0.8667
527 XDN XYP 0.8666
528 GAL PHB 0.8666
529 9TF 0.8664
530 79X 0.8663
531 8EC 0.8663
532 TXQ 0.8663
533 XIL 0.8659
534 PZX 0.8658
535 108 0.8658
536 MR6 0.8656
537 90G 0.8655
538 62D 0.8653
539 MQR 0.8652
540 NXB 0.8650
541 4UM 0.8648
542 74Z 0.8648
543 JJ3 0.8647
544 2PW 0.8647
545 6C5 0.8641
546 32F 0.8640
547 XIF XYP 0.8640
548 LTN 0.8640
549 907 0.8640
550 WCU 0.8638
551 1YL 0.8638
552 SXX 0.8638
553 M4N 0.8637
554 STL 0.8636
555 HPX 0.8633
556 6C4 0.8627
557 LJ3 0.8625
558 6P3 0.8625
559 92O 0.8622
560 MKN 0.8620
561 FD7 0.8619
562 8Y7 0.8618
563 0NH 0.8618
564 F38 0.8615
565 6MW 0.8614
566 CG 0.8612
567 T02 0.8610
568 VUP 0.8610
569 68B 0.8610
570 1QV 0.8610
571 1ER 0.8608
572 LLG 0.8607
573 4DE 0.8607
574 5SD 0.8605
575 SSY 0.8605
576 IRG 0.8603
577 17M 0.8601
578 J2W 0.8601
579 E92 0.8600
580 DHT 0.8599
581 6ZE 0.8599
582 5F5 0.8598
583 4KN 0.8596
584 51Y 0.8595
585 GNV 0.8589
586 P34 0.8579
587 TID 0.8578
588 BSU 0.8576
589 JVD 0.8573
590 3VQ 0.8570
591 AOM 0.8569
592 N18 0.8568
593 ZHA 0.8568
594 TES 0.8568
595 G14 0.8567
596 ZZA 0.8565
597 8E6 0.8562
598 ICD 0.8557
599 NFZ 0.8556
600 88X 0.8550
601 MHD GAL 0.8549
602 609 0.8549
603 NPL 0.8540
604 QME 0.8538
605 3N0 0.8533
606 BG6 0.8531
607 SJR 0.8522
608 GAL NPO 0.8509
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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