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Receptor
PDB id Resolution Class Description Source Keywords
4BJB 2.3 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH PJ-34 HOMO SAPIENS TRANSFERASE DIPHTHERIA TOXIN LIKE FOLD ADP- RIBOSYLATION
Ref.: EVALUATION AND STRUCTURAL BASIS FOR THE INHIBITION TANKYRASES BY PARP INHIBITORS. ACS MED.CHEM.LETT. V. 5 18 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2163;
A:2162;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:2165;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
P34 A:2166;
Valid;
none;
ic50 = 219 nM
295.336 C17 H17 N3 O2 CN(C)...
GOL A:2164;
Invalid;
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 16 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 = 19.4 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 - F37 C18 H14 N4 O3 C[C@@]1(C(....
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 (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 = 19.4 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 - F37 C18 H14 N4 O3 C[C@@]1(C(....
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....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
83 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
84 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
85 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
86 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
87 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
88 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
89 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 = 19.4 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 - F37 C18 H14 N4 O3 C[C@@]1(C(....
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....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
83 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
84 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
85 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
86 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
87 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
88 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
89 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
90 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
91 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
92 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
93 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
94 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
95 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
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: 137
This union binding pocket(no: 1) in the query (biounit: 4buy.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1XK9 P34 None
2 3LQV ADE None
3 3I7V B4P None
4 6C5F 7L9 None
5 4WG0 CHD None
6 4E03 ADP 1.45631
7 2P0D I3P 1.55039
8 6BVE PGA 1.66667
9 5OCQ CIT 1.66667
10 1LK7 DER 1.74672
11 3B82 NAD 2.08333
12 2WN6 NDP 2.08333
13 6G33 5ID 2.08333
14 4Z9D NAD 2.28571
15 5EYW PGA 2.5
16 3G5N PB2 2.5
17 3VSV XYS 2.5
18 1GAW FAD 2.5
19 1TRD PGH 2.5
20 3VO1 FAD 2.5
21 3ZJX BOG 2.5
22 3MHP FAD 2.5
23 1JG3 VAL TYR PRO IAS HIS ALA 2.55319
24 1O5O U5P 2.71493
25 1OJZ NAD 2.83019
26 1G51 AMP 2.91667
27 4USS GSH 2.91667
28 3TW1 AHN 2.95359
29 4NPT 017 3.0303
30 3BQF SSM 3.09278
31 2P4T NAP 3.22581
32 1TOX NAD 3.33333
33 5H4S RAM 3.33333
34 1B5E DCM 3.33333
35 4C2C ALA ALA ALA 3.33333
36 4TR9 ASP TRP ASN 3.33333
37 1HDC CBO 3.33333
38 6FA4 D1W 3.46821
39 5MLJ 9ST 3.57143
40 1DTP APU 3.68421
41 4LOC BTN 3.75
42 4H03 NAD 3.75
43 5A04 BGC 3.75
44 3G2Y GF4 3.75
45 3WD6 GSH 3.75
46 4DDY DN6 3.75
47 1YAA MAE 3.75
48 1JAY F42 3.77358
49 1SBR VIB 4
50 2A5F NAD 4
51 3OKP GDD 4.16667
52 5O0X FAD 4.16667
53 1EWK GLU 4.16667
54 5MRH Q9Z 4.16667
55 3AI3 SOL 4.16667
56 1NE7 16G 4.16667
57 4RI6 GSH 4.18605
58 3SAO DBH 4.375
59 6HT0 GQ8 4.51613
60 1J6W MET 4.57143
61 4FXQ G9L 4.58333
62 5VKM GAL SIA 4.58333
63 5C9P FUC 4.58333
64 4YMZ 13P 4.58333
65 5HVJ ANP 4.58333
66 5JJU AMP 4.58333
67 1Q3P GLU ALA GLN THR ARG LEU 4.58716
68 5WHU SIA GAL GLC 4.69799
69 4FK7 P34 4.80349
70 2A9K NAD 4.93274
71 2BTM PGA 5
72 1YQT ADP 5
73 2Y65 ADP 5
74 3IWJ NAD 5
75 4AGS GSH 5
76 4P8O 883 5
77 1GZF ADP 5.21327
78 1GZF NIR 5.21327
79 1GZF NAD 5.21327
80 3Q9O NAD 5.41667
81 4TVD BGC 5.41667
82 4RF7 ARG 5.41667
83 2WR1 SIA GAL NAG 5.41667
84 2R09 4IP 5.4755
85 5UEX 89D 5.50459
86 3QPB URA 5.83333
87 4ZH7 FUC GAL NAG GAL FUC 5.83333
88 5YSI NCA 5.92105
89 5ZJ5 NAI 6.17284
90 2P3I MNA 6.21118
91 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 6.25
92 2H6T IVA VAL VAL STA ALA STA 6.25
93 1J71 THR ILE THR SER 6.25
94 3F7Z 34O 6.25
95 3QH2 3NM 6.33484
96 5IOK ACE GLN THR ALA ARG KCR SER THR 6.33803
97 4YC0 5OF 6.66667
98 4PXE GLV 6.66667
99 3LL9 ADP 6.66667
100 4MAF ADX 6.66667
101 2WBV SIA 6.87831
102 5EWK P34 7
103 3ZOA ACR 7.08333
104 4ZQX ATP 7.173
105 2ZX2 RAM 7.17949
106 4J6W C 7.31707
107 5DYO FLU 7.33945
108 1PVC ILE SER GLU VAL 7.35294
109 2BVE PH5 7.56302
110 4GK9 MAN BMA MAN MAN MAN 7.91667
111 4R57 ACO 7.95455
112 1GXS BEZ 8.22785
113 6MVU K4V 8.33333
114 1L5J TRA 8.75
115 2CCV A2G 8.91089
116 3P13 RIP 9.02778
117 5C9J DAO 9.09091
118 2YPI PGA 9.58333
119 5TVI O8N 9.78261
120 4RHS SIA SIA GAL 9.83607
121 5AHO TLA 10.4167
122 1PEA ACM 10.4167
123 1IZC PYR 10.8333
124 5JH2 A2P 11.25
125 5WHT SIA GAL GLC 12.3188
126 5WHT SIA 12.3188
127 5WHT SIA GAL 12.3188
128 1LNX URI 12.3457
129 3ESS 18N 14.7826
130 4TV1 36M 15.4167
131 4HZ0 1AV 15.9624
132 1OG1 TAD 16.3717
133 5UPK ANP 16.6667
134 2A19 ANP 18.2857
135 3WW2 SF9 18.3333
136 4XSH NAI 18.7215
137 4FGC PQ0 19.3939
Pocket No.: 2; Query (leader) PDB : 4BUY; Ligand: F37; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 4buy.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4DW4 U5P 1.1976
2 4YJK URA 1.25
3 3IR1 MET 1.66667
4 4XAQ 40F 2.08333
5 1TL2 NDG 2.54237
6 3GXA MET 3.27273
7 6F5W KG1 3.33333
8 4XAR 40F 3.33333
9 1BYG STU 3.33333
10 4BI7 PGA 3.75
11 1JG9 GLC 3.75
12 4G6I RS3 3.80952
13 1JG0 UMP 4.58333
14 1NCE UMP 4.58333
15 2E4U GLU 4.58333
16 2A9W UMP 4.58333
17 2VDF OCT 5
18 1ZPR UMP 5
19 1KRH FAD 5
20 1NC2 DOE 5.11628
21 2UV4 AMP 5.26316
22 3KP6 SAL 5.29801
23 5H2U 1N1 5.83333
24 4XJ2 FMN 5.85106
25 6BVL EBY 5.98802
26 6BVJ EAS 5.98802
27 2G30 ALA ALA PHE 6.25
28 1O8B ABF 6.39269
29 5LFV SIA GAL NAG 7.08333
30 4AF0 MOA 7.08333
31 5AHN IMP 7.5
32 3KJQ B94 7.92683
33 3UYW TAU 7.94393
34 1EWY FAD 8.33333
35 3N8K D1X 8.72093
36 5E9G GLV 10
37 2Q37 3AL 13.3333
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