Receptor
PDB id Resolution Class Description Source Keywords
4UVN 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 5-AMI CHLOROPHENYL)-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
SO4 B:2164;
B:2163;
A:2163;
A:2164;
A:2165;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
CDJ A:2166;
B:2165;
 Valid;
Valid;
 none;
none;
 submit data
270.714 C15 H11 Cl N2 O c1cc2...
GOL A:2167;
B:2166;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN B:2162;
A:2162;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
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: CDJ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CDJ 1 1
2 5NN 0.698113 0.888889
3 5WW 0.696429 0.744186
4 W8L 0.596491 0.837838
5 H2W 0.586207 0.837838
6 SGW 0.566667 0.72093
7 NGJ 0.45 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: CDJ; Similar ligands found: 646
No: Ligand Similarity coefficient
1 E9L 1.0000
2 M3W 1.0000
3 VT3 1.0000
4 RGK 0.9929
5 NKI 0.9904
6 1V1 0.9879
7 A73 0.9875
8 20D 0.9868
9 25F 0.9842
10 BJ4 0.9826
11 SZ5 0.9815
12 3F4 0.9807
13 27F 0.9802
14 DFL 0.9802
15 WLH 0.9781
16 1UZ 0.9730
17 3GX 0.9716
18 08C 0.9696
19 AGI 0.9688
20 7L4 0.9680
21 A63 0.9669
22 O9T 0.9665
23 F40 0.9663
24 91F 0.9656
25 O9Z 0.9649
26 D64 0.9646
27 1V3 0.9601
28 1HP 0.9583
29 6DQ 0.9572
30 6BK 0.9566
31 1V4 0.9564
32 NAR 0.9550
33 DXK 0.9543
34 3WK 0.9534
35 P4L 0.9507
36 2QU 0.9505
37 9CE 0.9503
38 NU3 0.9477
39 O53 0.9476
40 1UR 0.9460
41 YE7 0.9458
42 5P3 0.9457
43 DFV 0.9454
44 LU2 0.9453
45 1UT 0.9453
46 3WL 0.9451
47 F36 0.9449
48 338 0.9447
49 CWE 0.9432
50 1V0 0.9432
51 IDZ 0.9429
52 KMP 0.9425
53 LI7 0.9425
54 7LU 0.9422
55 NYJ 0.9419
56 PIQ 0.9418
57 1Q4 0.9416
58 0DF 0.9407
59 A64 0.9405
60 2QV 0.9402
61 UAY 0.9402
62 Q0K 0.9401
63 97K 0.9395
64 GEN 0.9390
65 57D 0.9377
66 QUE 0.9365
67 IY5 0.9350
68 6JM 0.9343
69 5E5 0.9337
70 5ZM 0.9323
71 2ZI 0.9322
72 FHI 0.9318
73 272 0.9318
74 6TJ 0.9312
75 5B2 0.9303
76 O9Q 0.9302
77 F18 0.9301
78 ZRL 0.9299
79 AP6 0.9295
80 BUX 0.9293
81 C4E 0.9292
82 1R5 0.9285
83 B7H 0.9284
84 U13 0.9280
85 196 0.9276
86 AV6 0.9274
87 2GQ 0.9273
88 1EL 0.9273
89 H75 0.9272
90 DDC 0.9269
91 MRI 0.9266
92 IDD 0.9264
93 3JC 0.9262
94 R4E 0.9257
95 DX2 0.9257
96 1FL 0.9256
97 HH6 0.9251
98 3CA 0.9251
99 3WO 0.9246
100 3WN 0.9246
101 J8D 0.9240
102 WG8 0.9240
103 LVY 0.9237
104 1V8 0.9230
105 697 0.9221
106 7FC 0.9219
107 ECZ 0.9217
108 6QT 0.9212
109 5V7 0.9212
110 H32 0.9208
111 0H5 0.9207
112 JKN 0.9195
113 31F 0.9192
114 CUE 0.9190
115 3G5 0.9188
116 TH1 0.9187
117 VBC 0.9186
118 JSX 0.9183
119 S1D 0.9180
120 A9B 0.9177
121 4L2 0.9176
122 6XC 0.9175
123 SNJ 0.9174
124 06R 0.9173
125 2UV 0.9171
126 SAK 0.9171
127 DH2 0.9167
128 6JP 0.9165
129 4ZF 0.9161
130 IMK 0.9158
131 W2E 0.9157
132 7EH 0.9156
133 18E 0.9156
134 29F 0.9154
135 LR2 0.9149
136 FSE 0.9148
137 9JT 0.9146
138 H35 0.9145
139 JFS 0.9141
140 3WJ 0.9139
141 3D8 0.9137
142 AVX 0.9132
143 0UL 0.9128
144 B4L 0.9127
145 DQH 0.9124
146 EMU 0.9122
147 ZEA 0.9121
148 LIG 0.9117
149 4NR 0.9116
150 OSY 0.9115
151 ZRK 0.9115
152 NIF 0.9112
153 5WT 0.9110
154 0OK 0.9103
155 0SY 0.9101
156 LWS 0.9098
157 XAV 0.9095
158 5E1 0.9095
159 MHB 0.9094
160 G2V 0.9093
161 2JX 0.9092
162 8M5 0.9092
163 CZ0 0.9089
164 LI4 0.9088
165 6B5 0.9085
166 IQW 0.9085
167 CC6 0.9084
168 5DN 0.9084
169 5FL 0.9083
170 MYC 0.9082
171 F08 0.9080
172 A6W 0.9080
173 GN5 0.9078
174 BHM 0.9078
175 NW1 0.9078
176 8G6 0.9076
177 0LO 0.9075
178 5F8 0.9073
179 BRY 0.9073
180 L3L 0.9071
181 HUL 0.9070
182 IKY 0.9067
183 3AK 0.9066
184 2P3 0.9066
185 397 0.9064
186 3TI 0.9064
187 AUY 0.9062
188 ZTW 0.9060
189 JCZ 0.9059
190 KWB 0.9058
191 MBP 0.9057
192 OA4 0.9057
193 IQZ 0.9046
194 MYU 0.9044
195 4K2 0.9042
196 22T 0.9041
197 JRO 0.9039
198 LL1 0.9039
199 XZ1 0.9032
200 II4 0.9030
201 HRD 0.9029
202 U4J 0.9028
203 X8E 0.9027
204 7FZ 0.9021
205 833 0.9021
206 S98 0.9019
207 4AU 0.9018
208 WST 0.9017
209 BHF 0.9015
210 EVO 0.9014
211 AVA 0.9013
212 OPA 0.9013
213 L2K 0.9012
214 2D2 0.9012
215 5ER 0.9012
216 2AN 0.9011
217 BMZ 0.9010
218 UN4 0.9009
219 ZAR 0.9004
220 7G2 0.9003
221 MR4 0.9002
222 HWB 0.9000
223 40N 0.8999
224 FCW 0.8998
225 4GU 0.8998
226 MFR 0.8998
227 YEX 0.8996
228 ITE 0.8995
229 XYP XYP 0.8994
230 1DR 0.8993
231 NIY 0.8993
232 FYR 0.8991
233 MRE 0.8982
234 2WU 0.8981
235 TVZ 0.8978
236 9OF 0.8978
237 78Y 0.8977
238 CX6 0.8976
239 72H 0.8974
240 DX8 0.8973
241 1FE 0.8972
242 RVE 0.8970
243 EES 0.8970
244 1SF 0.8970
245 GAT 0.8968
246 AX1 0.8965
247 RDL 0.8964
248 NPZ 0.8963
249 5TU 0.8963
250 NE2 0.8963
251 Q5M 0.8961
252 IQQ 0.8959
253 Q4G 0.8958
254 UN9 0.8957
255 8SK 0.8956
256 H4B 0.8953
257 7G0 0.8951
258 L5D 0.8950
259 5E2 0.8948
260 34L 0.8947
261 WDW 0.8947
262 041 0.8947
263 7ZL 0.8947
264 5OR 0.8946
265 4FF 0.8946
266 JF8 0.8946
267 IW6 0.8945
268 H0V 0.8944
269 A9E 0.8944
270 T5J 0.8940
271 CMG 0.8935
272 X2M 0.8931
273 EI1 0.8931
274 0NJ 0.8929
275 4CN 0.8928
276 B61 0.8928
277 NVS 0.8926
278 QC1 0.8925
279 C0W 0.8924
280 YE6 0.8923
281 TRP 0.8923
282 I0G 0.8922
283 LMZ 0.8920
284 AQN 0.8920
285 CBE 0.8919
286 8UY 0.8916
287 P9I 0.8915
288 40W 0.8914
289 ASE 0.8914
290 SDN 0.8913
291 KF5 0.8913
292 S60 0.8911
293 CHQ 0.8910
294 E6Q 0.8910
295 NRA 0.8909
296 HFT 0.8908
297 P83 0.8908
298 68C 0.8908
299 DTQ 0.8905
300 PNW 0.8904
301 J8G 0.8903
302 A5H 0.8900
303 5S9 0.8900
304 BGU 0.8900
305 OTA 0.8899
306 ZSP 0.8898
307 KXN 0.8898
308 8HH 0.8898
309 BIO 0.8898
310 B5A 0.8897
311 GNG 0.8896
312 3SU 0.8896
313 3C3 0.8894
314 JNW 0.8892
315 58N 0.8892
316 QR2 0.8888
317 AXX 0.8888
318 Q92 0.8882
319 5YA 0.8882
320 QS4 0.8881
321 IRH 0.8880
322 5VU 0.8880
323 EQU 0.8879
324 9C8 0.8878
325 4HG 0.8878
326 JTF 0.8877
327 TVC 0.8876
328 6T5 0.8876
329 PNJ 0.8876
330 AUV 0.8875
331 M3F 0.8874
332 5TZ 0.8873
333 38E 0.8873
334 LUM 0.8869
335 PJK 0.8864
336 U14 0.8861
337 VM1 0.8861
338 0K7 0.8859
339 XYS XYS 0.8859
340 S0D 0.8858
341 PCQ 0.8858
342 COL 0.8857
343 36I 0.8857
344 245 0.8856
345 UI2 0.8856
346 LFN 0.8854
347 1AJ 0.8854
348 47V 0.8854
349 JF5 0.8853
350 CR4 0.8853
351 MR5 0.8852
352 YJX 0.8851
353 B2E 0.8850
354 IXM 0.8850
355 KN1 0.8850
356 QUG 0.8848
357 ML1 0.8848
358 135 0.8848
359 P4T 0.8847
360 A05 0.8847
361 19E 0.8845
362 49P 0.8842
363 4FC 0.8842
364 6H2 0.8840
365 AIQ 0.8838
366 PE2 0.8836
367 BGC BGC 0.8836
368 X8I 0.8835
369 INI 0.8834
370 801 0.8833
371 HMO 0.8831
372 M16 0.8831
373 5AD 0.8831
374 FY8 0.8830
375 IK1 0.8830
376 244 0.8830
377 IOP 0.8829
378 LJ3 0.8829
379 4Z9 0.8826
380 4G2 0.8825
381 6JO 0.8823
382 XIF XYP 0.8821
383 XYP XIF 0.8821
384 6WL 0.8821
385 TYP 0.8819
386 96Z 0.8819
387 124 0.8819
388 DLZ 0.8819
389 TQ1 0.8818
390 CJN 0.8818
391 X2L 0.8818
392 DE7 0.8817
393 EY2 0.8816
394 XEV 0.8813
395 RSV 0.8813
396 120 0.8812
397 M78 0.8812
398 53X 0.8811
399 IIH 0.8811
400 39Z 0.8811
401 4MP 0.8811
402 BBP 0.8810
403 802 0.8810
404 RKV 0.8809
405 96R 0.8808
406 OLU 0.8803
407 RF2 0.8800
408 MJW 0.8800
409 BHS 0.8798
410 J45 0.8797
411 52F 0.8796
412 EST 0.8795
413 NAL 0.8795
414 PD6 0.8794
415 3Q0 0.8793
416 GNV 0.8793
417 1UW 0.8791
418 HBI 0.8791
419 GWD 0.8789
420 FER 0.8789
421 TCR 0.8789
422 6QX 0.8789
423 SNP 0.8789
424 1XS 0.8788
425 363 0.8787
426 F1T 0.8785
427 WA2 0.8784
428 28A 0.8782
429 4AB 0.8781
430 AMR 0.8781
431 UX0 0.8781
432 96U 0.8780
433 CC5 0.8780
434 NBZ GLA 0.8779
435 EBB 0.8779
436 57U 0.8778
437 H2B 0.8774
438 2UD 0.8773
439 26C 0.8773
440 5DE 0.8771
441 FNT 0.8767
442 0X2 0.8767
443 5XL 0.8766
444 HWH 0.8765
445 ISX 0.8764
446 5EZ 0.8764
447 J3Z 0.8764
448 AOY 0.8763
449 121 0.8760
450 ECS 0.8760
451 EDZ 0.8758
452 5TO 0.8757
453 GVI 0.8757
454 5F5 0.8755
455 BXZ 0.8755
456 6FX 0.8753
457 6C8 0.8753
458 ZJB 0.8753
459 FT6 0.8751
460 S1C 0.8750
461 DX7 0.8750
462 SLX 0.8750
463 XDL XYP 0.8750
464 122 0.8749
465 BBY 0.8749
466 4YE 0.8747
467 ZIP 0.8746
468 5XM 0.8746
469 92O 0.8743
470 ELH 0.8743
471 KU1 0.8743
472 69W 0.8741
473 8E3 0.8740
474 TFX 0.8740
475 SU9 0.8738
476 GJB 0.8737
477 0MB 0.8737
478 LC1 0.8737
479 Q11 0.8735
480 K7H 0.8734
481 U12 0.8734
482 1QV 0.8733
483 EV2 0.8732
484 D25 0.8731
485 PRL 0.8731
486 4RG 0.8730
487 5P7 0.8729
488 OAL 0.8729
489 DEH 0.8729
490 6VW 0.8729
491 ESR 0.8728
492 3IL 0.8728
493 GB4 0.8727
494 DTR 0.8726
495 LTN 0.8725
496 DL6 0.8723
497 FZB 0.8722
498 X48 0.8722
499 SXX 0.8721
500 79X 0.8721
501 T21 0.8717
502 XIL 0.8716
503 0FR 0.8716
504 CFK 0.8714
505 205 0.8714
506 2Q0 0.8714
507 TXQ 0.8710
508 9TF 0.8710
509 UN3 0.8709
510 M08 0.8708
511 YZ9 0.8707
512 OUA 0.8707
513 APQ 0.8706
514 ZHA 0.8703
515 IPJ 0.8700
516 6FG 0.8699
517 QNM 0.8698
518 1YL 0.8695
519 DMB 0.8695
520 MXD 0.8695
521 17M 0.8695
522 UL1 0.8694
523 G6P 0.8691
524 3D1 0.8690
525 4P9 0.8689
526 HCC 0.8687
527 LZ7 0.8687
528 XDN XYP 0.8686
529 XYP XDN 0.8686
530 M4N 0.8686
531 B21 0.8686
532 MR6 0.8684
533 XYS XYP 0.8683
534 GJK 0.8682
535 6ZE 0.8680
536 VUP 0.8680
537 MXM 0.8678
538 KLV 0.8678
539 E2Q 0.8676
540 0XR 0.8676
541 1ER 0.8674
542 SQM 0.8674
543 1Q1 0.8673
544 4F8 0.8672
545 XCG 0.8669
546 RHN 0.8668
547 6MW 0.8666
548 GF7 0.8666
549 3VQ 0.8665
550 BG6 0.8665
551 EWG 0.8665
552 123 0.8664
553 9BF 0.8662
554 LJ1 0.8660
555 62D 0.8659
556 907 0.8659
557 QME 0.8659
558 5CJ 0.8658
559 OUG 0.8658
560 U19 0.8654
561 56N 0.8654
562 BP7 0.8648
563 GAL PHB 0.8648
564 4DE 0.8646
565 AO 0.8646
566 5WM 0.8645
567 4QX 0.8645
568 147 0.8643
569 3UG 0.8641
570 F38 0.8640
571 JMG 0.8639
572 WUB 0.8639
573 27M 0.8639
574 4UM 0.8638
575 FSU 0.8636
576 S13 0.8636
577 ZZA 0.8636
578 BIK 0.8635
579 NXB 0.8635
580 NFZ 0.8635
581 5M2 0.8634
582 TMG 0.8632
583 6P3 0.8630
584 108 0.8630
585 Q7U 0.8630
586 5KN 0.8629
587 G14 0.8629
588 6C5 0.8626
589 MQR 0.8625
590 74Z 0.8622
591 32F 0.8622
592 IRG 0.8622
593 ALH 0.8621
594 NPL 0.8620
595 2PW 0.8619
596 MBT 0.8618
597 6C4 0.8615
598 LEL 0.8615
599 ZYC 0.8614
600 Z21 0.8614
601 SSY 0.8612
602 334 0.8609
603 WCU 0.8609
604 V2Z 0.8607
605 BXS 0.8601
606 RNP 0.8597
607 CG 0.8596
608 PQM 0.8594
609 T02 0.8593
610 68B 0.8593
611 E3U 0.8593
612 JJ3 0.8593
613 DHT 0.8592
614 FD7 0.8591
615 BO1 0.8587
616 51Y 0.8586
617 MG7 0.8585
618 NWD 0.8583
619 X0T 0.8582
620 M9N 0.8582
621 HPX 0.8582
622 3RP 0.8581
623 90G 0.8580
624 ESM 0.8578
625 PZX 0.8576
626 AJG 0.8575
627 FF2 0.8574
628 0NH 0.8553
629 B23 0.8553
630 JVD 0.8552
631 P34 0.8552
632 TID 0.8551
633 ZYQ 0.8550
634 609 0.8547
635 CLI 0.8547
636 NQ7 0.8546
637 PQS 0.8546
638 ADL 0.8544
639 6PB 0.8540
640 9K2 0.8538
641 N18 0.8536
642 6J3 0.8531
643 ESJ 0.8527
644 AOM 0.8522
645 SNB 0.8521
646 BG8 0.8513
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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