-->
Receptor
PDB id Resolution Class Description Source Keywords
3EFW 2.29 Å EC: 2.7.11.1 STRUCTURE OF AURORAA WITH PYRIDYL-PYRIMIDINE UREA INHIBITOR HOMO SAPIENS AURORAA STK6_HUMAN ATP-BINDING CELL CYCLE KINASE NUCLEOBINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: PYRIDYL-PYRIMIDINE BENZIMIDAZOLE DERIVATIVES AS POT SELECTIVE, AND ORALLY BIOAVAILABLE INHIBITORS OF TI KINASE. BIOORG.MED.CHEM.LETT. V. 19 424 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AK8 A:404;
B:404;
Valid;
Valid;
none;
none;
submit data
494.468 C25 H21 F3 N6 O2 Cc1cc...
SO4 A:405;
B:405;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EW9 2.18 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A KINASE DOMAIN BOUND TO MK-5108 HOMO SAPIENS TRANSFERASE PROTEIN KINASE INHIBITOR TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: A CELL BIOLOGIST'S FIELD GUIDE TO AURORA KINASE INH FRONT ONCOL V. 5 285 2015
Members (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
3 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
4 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
5 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
6 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
7 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
8 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
10 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
11 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
13 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
15 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
19 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
20 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
22 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
23 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
26 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
27 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
28 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
31 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
33 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
34 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
35 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
36 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
37 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
38 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
40 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
42 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
43 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
44 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
46 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
48 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
49 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
50 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
53 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
54 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
55 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
57 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
58 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
59 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
60 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
61 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
62 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
63 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
64 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
66 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
70% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
3 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
4 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
5 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
6 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
7 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
8 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
10 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
11 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
13 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
15 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
19 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
20 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
22 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
23 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
26 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
27 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
28 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
31 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
33 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
34 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
35 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
36 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
37 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
38 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
40 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
42 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
43 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
44 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
46 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
48 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
49 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
50 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
53 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
54 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
55 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
57 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
58 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
59 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
60 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
61 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
62 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
63 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
64 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
66 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
50% Homology Family (420)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IGO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3NCG - BK1 C19 H19 N5 CC(C)n1c2c....
3 3MWU - BK3 C22 H24 N6 c1ccc2c(c1....
4 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
5 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
6 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
7 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
8 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
9 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
10 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
11 5OQ7 ic50 = 0.8743 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
12 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
13 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
14 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
15 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
16 5OP5 ic50 = 0.4964 uM 3FE C17 H15 N5 O c1cc(cc(c1....
17 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
18 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
19 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
20 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
21 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
22 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
23 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
24 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
25 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
26 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 5OPR ic50 = 5.8506 uM A3E C21 H26 N6 O CC(C)n1cc(....
28 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
29 5OQ5 ic50 = 0.052 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
30 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
31 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
32 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
33 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
34 5OQ8 ic50 = 4.0577 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
35 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
36 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
37 5OPS ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
38 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
39 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
40 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
41 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
42 5OP2 ic50 = 0.5543 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
43 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
44 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
45 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
46 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
47 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
48 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
49 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
50 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
51 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
52 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
53 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
54 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
55 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
56 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
57 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
58 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
59 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
60 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
61 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
62 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
63 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
64 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
65 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
66 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
67 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
68 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
69 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
70 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
71 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
72 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
73 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
74 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
75 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
76 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
77 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
78 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
79 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
80 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
81 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
82 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
83 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
84 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
85 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
86 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
87 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
88 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
89 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
90 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
91 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
92 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
93 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
94 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
95 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
96 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
97 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
98 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
99 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
100 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
101 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
102 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
103 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
104 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
105 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
106 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
107 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
108 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
109 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
110 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
111 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
112 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
113 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
114 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
115 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
116 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
117 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
118 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
119 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
120 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
121 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
122 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
123 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
124 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
125 1H08 - BYP BWP n/a n/a
126 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
127 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
128 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
129 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
130 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
131 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
132 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
133 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
134 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
135 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
136 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
137 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
138 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
139 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
140 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
141 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
142 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
143 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
144 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
145 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
146 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
147 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
148 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
149 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
150 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
151 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
152 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
153 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
154 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
155 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
156 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
157 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
158 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
159 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
160 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
161 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
162 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
163 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
164 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
165 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
166 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
167 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
168 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
169 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
170 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
171 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
172 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
173 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
174 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
175 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
176 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
177 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
178 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
179 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
180 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
181 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
182 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
183 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
184 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
185 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
186 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
187 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
188 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
189 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
190 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
191 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
192 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
193 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
194 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
196 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
197 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
198 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
199 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
200 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
201 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
202 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
203 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
204 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
205 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
206 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
207 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
208 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
209 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
210 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
211 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
212 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
214 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
215 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
216 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
217 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
218 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
219 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
220 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
221 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
222 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
223 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
224 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
225 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
226 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
227 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
228 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
229 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
230 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
231 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
232 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
234 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
235 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
236 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
237 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
238 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
239 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
240 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
241 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
242 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
244 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
245 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
247 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
248 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
249 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
250 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
252 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
253 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
254 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
255 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
256 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
257 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
258 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
259 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
260 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
262 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
263 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
264 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
265 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
266 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
268 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
269 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
270 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
271 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
272 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
275 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
276 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
277 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
278 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
279 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
280 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
281 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
282 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
283 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
284 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
285 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
286 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
287 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
288 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
289 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
290 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
291 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
292 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
293 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
294 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
295 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
296 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
297 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
299 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
300 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
301 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
302 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
303 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
304 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
305 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
306 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
307 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
308 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
309 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
310 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
311 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
312 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
313 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
315 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
316 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
317 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
318 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
319 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
320 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
321 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
322 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
323 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
324 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
325 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
326 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
327 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
328 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
329 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
330 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
331 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
332 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
333 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
334 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
335 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
336 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
337 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
338 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
339 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
340 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
341 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
342 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
343 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
344 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
345 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
346 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
347 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
348 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
349 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
350 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
351 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
352 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
353 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
354 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
355 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
357 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
358 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
359 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
360 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
361 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
362 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
363 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
364 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
365 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
366 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
367 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
368 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
369 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
370 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
371 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
372 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
373 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
374 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
375 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
376 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
377 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
378 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
379 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
380 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
381 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
382 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
383 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
384 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
385 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
386 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
387 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
388 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
389 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
390 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
391 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
392 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
393 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
394 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
395 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
396 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
397 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
398 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
399 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
400 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
401 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
402 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
403 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
404 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
405 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
406 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
407 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
409 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
410 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
411 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
412 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
413 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
414 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
415 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
416 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
417 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
418 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
419 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
420 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AK8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AK8 1 1
2 LJE 0.522936 0.862745
3 MR9 0.457364 0.685714
4 K11 0.447154 0.854545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EW9; Ligand: 5VC; Similar sites found with APoc: 724
This union binding pocket(no: 1) in the query (biounit: 5ew9.bio1) has 96 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5N8V KZZ None
3 2D6M LBT None
4 2ZE3 AKG None
5 1BWO LPC None
6 2ALG DAO None
7 4RJD TFP None
8 1SLT NDG GAL None
9 4WG0 CHD None
10 3EW2 BTN None
11 2QZT PLM None
12 4ZU4 4TG None
13 2YG2 S1P None
14 2Z77 HE7 None
15 2WCJ M21 None
16 1UO5 PIH None
17 3OVR 5SP 0.877193
18 5UMY TNN 1.42857
19 4LI4 AMP 1.47059
20 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 1.53846
21 1EIX BMQ 1.63265
22 4JNJ BTN 1.73913
23 3SE5 ANP 1.82927
24 2Z5Y HRM 1.84502
25 5OCQ CIT 1.84502
26 2PX6 DH9 1.84502
27 4FRZ ADP 1.84502
28 4NOS ITU 1.84502
29 6B2M COA 1.84502
30 3WMX NAD 1.84502
31 1UNB AKG 1.84502
32 1UNB PN1 1.84502
33 3WCA FPS 1.84502
34 1W8D NAP 1.84502
35 3I51 45C 1.85185
36 3VV1 GAL FUC 1.875
37 5XKR BZE 1.88679
38 1TO9 HMH 1.92308
39 1M2Z BOG 1.94553
40 4FE2 AIR 1.96078
41 4FE2 ADP 1.96078
42 5L9V OGA 1.98413
43 3CBC DBS 2.0202
44 2PYW ADP 2.21402
45 3VPC ADP 2.21402
46 4DXD 9PC 2.21402
47 3ZGJ RMN 2.21402
48 3VPB ADP 2.21402
49 2O1V ADP 2.21402
50 4XJ6 GH3 2.21402
51 5EO8 TFU 2.21402
52 5AZC PGT 2.21402
53 1W96 S1A 2.21402
54 1F52 ADP 2.21402
55 4PU5 ANP 2.21402
56 3A4V PYR 2.21402
57 1LUA NAP 2.21402
58 4OOE NDP 2.21402
59 4DQ2 BTX 2.21402
60 5U5G NAP 2.21402
61 2P7Q GG6 2.25564
62 1JTU LYB 2.27273
63 1ZTH ADP 2.32558
64 1ZP9 ATP 2.32558
65 4WK1 2BA 2.32558
66 6FE1 V14 2.33463
67 3T50 FMN 2.34375
68 4O4F ATP 2.41935
69 4O4F IHP 2.41935
70 1SBR VIB 2.5
71 3E70 GDP 2.58303
72 5C3R AKG 2.58303
73 5C3R HMU 2.58303
74 1BG2 ADP 2.58303
75 3ZJX BOG 2.58303
76 5OLK DTP 2.58303
77 3DNT ATP 2.58303
78 5O9W AKG 2.58303
79 5GQX GLC GLC GLC 2.58303
80 5C1P ADP 2.58303
81 1XF1 CIT 2.58303
82 1JQN DCO 2.58303
83 1XKD NAP 2.58303
84 1DFO FFO 2.58303
85 1TMX HGX 2.58303
86 2WPX ACO 2.58303
87 1NJJ ORX 2.58303
88 4Y24 TD2 2.5974
89 6E2B PT7 2.63158
90 1BGQ RDC 2.66667
91 4EKQ NPO 2.6738
92 5L83 ASP TRP GLU ILE VAL 2.67857
93 4OCT AKG 2.7027
94 2F2G HMH 2.71493
95 2Q4X HMH 2.71493
96 1ERB ETR 2.73224
97 1MJJ HAL 2.73973
98 4QAC KK3 2.76498
99 1H8S AIC 2.77778
100 2E56 MYR 2.77778
101 1DMY AZM 2.82258
102 5B4B LP5 2.82258
103 2WT2 GAL NAG GAL NAG GAL NAG 2.91545
104 5X3R 7Y3 2.92683
105 3TDC 0EU 2.95203
106 3ZOK GLY 2.95203
107 1SDW IYT 2.95203
108 2AWN ADP 2.95203
109 4O08 PO6 2.95203
110 2VQD AP2 2.95203
111 4QWT ACD 2.95203
112 4IA6 EIC 2.95203
113 2FDW D3G 2.95203
114 3W54 RNB 2.95203
115 1I7L ATP 2.95203
116 3CV2 OXL 2.95203
117 5FUS DAO 2.95203
118 4D06 NAR 2.95203
119 4B0T ADP 2.95203
120 5EY0 GTP 2.95203
121 1ZB6 GST 2.95203
122 2WKQ FMN 2.95203
123 1ZB6 DIN 2.95203
124 3K5I ADP 2.95203
125 5OCM NAP 2.95203
126 2GMH UQ5 2.95203
127 1ELI PYC 2.95203
128 2HJR APR 2.95203
129 2GQR ADP 2.95359
130 2CBZ ATP 2.95359
131 6GNO XDI 2.96296
132 3T4L ZEA 2.96296
133 1WPY BTN 2.97872
134 4RHP PEF 2.97872
135 3RFV NAI 2.99625
136 4UCC ZKW 3.00429
137 4ELG 52J 3.01205
138 4ELG 52I 3.01205
139 1MH5 HAL 3.04348
140 3NZ1 3NY 3.06513
141 5W10 CMP 3.07692
142 4LA7 A1O 3.10881
143 3GD8 GOL 3.13901
144 6BR8 6OU 3.1746
145 6BR8 PGV 3.1746
146 3QXV MTX 3.1746
147 4AZ3 S35 3.22581
148 5OES ADP 3.32103
149 4RDL FUC GAL NDG FUC 3.32103
150 3TDV GDP 3.32103
151 5KJW 53C 3.32103
152 5GLT BGC GAL NAG GAL 3.32103
153 5LUN OGA 3.32103
154 1OFZ FUC 3.32103
155 3OV6 MK0 3.32103
156 4U98 ACP 3.32103
157 5YJS SAL 3.32103
158 4WOE ADP 3.32103
159 3P5P A3C 3.32103
160 6B21 C9V 3.32103
161 6D28 NEC 3.32103
162 1YKD CMP 3.32103
163 3FP0 FP0 3.32103
164 3NZK C90 3.32103
165 2ICY UPG 3.32103
166 2YY7 NAD 3.32103
167 5LUN ARG 3.32103
168 3R5Y F42 3.40136
169 4WUJ FMN 3.40136
170 5J75 6GQ 3.40909
171 3EFS BTN 3.43348
172 1V3S ATP 3.44828
173 6FOF LAT 3.57143
174 4WJT NAG 3.59281
175 4IEN GDP 3.68098
176 1J3R 6PG 3.68421
177 5XQW 8EU 3.68664
178 5IM3 DTP 3.69004
179 4OCV ANP 3.69004
180 5MRH Q9Z 3.69004
181 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.69004
182 3B9Z CO2 3.69004
183 1IZC PYR 3.69004
184 3RGA LSB 3.69004
185 5LRT ADP 3.69004
186 5ZCT ANP 3.69004
187 3JU6 ANP 3.69004
188 1GQG DCD 3.69004
189 3PQB VGP 3.69004
190 1S4M LUM 3.69004
191 5DG2 GAL GLC 3.7037
192 5L9G MO0 3.7037
193 4XTX 590 3.7037
194 5NBW 8SK 3.73832
195 1CBK ROI 3.75
196 2YVE MBT 3.78378
197 2YMZ LAT 3.84615
198 1TIQ COA 3.88889
199 1UI0 URA 3.90244
200 1F5F DHT 3.90244
201 1KZN CBN 3.90244
202 3JRX S1A 3.91823
203 5BV6 35G 3.94737
204 1EWJ BLM 3.96825
205 5NFB 8VT 3.97727
206 2XG5 EC5 4.04624
207 2XG5 EC2 4.04624
208 2GWH PCI 4.05904
209 4ZS4 ATP 4.05904
210 3PDT ADP 4.05904
211 2IF8 ADP 4.05904
212 5HV7 RBL 4.05904
213 5VZ0 ADP 4.05904
214 3PN1 IVH 4.05904
215 1M0W ANP 4.05904
216 6CGN DA 4.05904
217 4K10 NI9 4.05904
218 5K2M ADP 4.05904
219 3ACL 3F1 4.05904
220 4DFU QUE 4.05904
221 2Z49 AMG 4.05904
222 4IGQ THR M3L GLN 4.05904
223 5VLQ ANP 4.05904
224 2ZYI STE 4.05904
225 4P25 FUC GAL NAG FUC 4.05904
226 2ZTG A5A 4.05904
227 3W0O ADP 4.05904
228 3W0O HY0 4.05904
229 6D61 4AA 4.10256
230 3EB9 FLC 4.13534
231 5DKK FMN 4.13793
232 1MEX RAC 4.18605
233 3QDV A2G 4.1958
234 5K53 STE 4.19847
235 4XPL ACO 4.29448
236 3TAY MN0 4.29448
237 3KYF 5GP 5GP 4.329
238 4OGQ 2WM 4.375
239 2RDE C2E 4.38247
240 3W5J GDP 4.41176
241 5MW8 ATP 4.42804
242 2NZ2 CIR 4.42804
243 1TZD ADP 4.42804
244 4K37 SAM 4.42804
245 4RD0 GDP 4.42804
246 5LX9 OLB 4.42804
247 2PNC CLU 4.42804
248 4C5N ACP 4.42804
249 5FI4 5XV 4.42804
250 4GCZ FMN 4.42804
251 5K4W NAI 4.42804
252 1WPQ NAD 4.42804
253 3B2Q ATP 4.42804
254 5H9P TD2 4.43038
255 5EJL C2E 4.43548
256 2HJ4 PNZ 4.44444
257 2W58 ADP 4.45545
258 2GNK ATP 4.46429
259 3WG3 A2G GAL NAG FUC 4.49438
260 1KDK DHT 4.51977
261 1W2D ADP 4.5283
262 1W2D 4IP 4.5283
263 2BKK ADP 4.54545
264 6EHH 2GE 4.54545
265 4KU7 PCG 4.57516
266 1ID0 ANP 4.60526
267 5FU3 BGC BGC BGC 4.71698
268 2YLD CMO 4.72441
269 4YVN EBS 4.79705
270 5I35 ANP 4.79705
271 6E1Q CFA 4.79705
272 2OJW ADP 4.79705
273 5V3Y 5V8 4.79705
274 4A91 GLU 4.79705
275 5WS9 OXL 4.79705
276 4MS4 2C0 4.79705
277 6BYM HC3 4.92611
278 1WW5 SGA BGC 5
279 1Q23 FUA 5.02283
280 1GHE ACO 5.08475
281 5F6U 5VK 5.09554
282 4YGF AZM 5.12821
283 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 5.16605
284 4AG5 ADP 5.16605
285 3ETH ATP 5.16605
286 1VL0 NAI 5.16605
287 5TWO 7MV 5.16605
288 1TI7 NAP 5.16605
289 5WIU AQD 5.16605
290 6AD9 KK4 5.16605
291 1Z6Z NAP 5.16605
292 1RKX NAD 5.16605
293 2ZMF CMP 5.29101
294 5EYP LOC 5.32544
295 6E8I PTR 5.32544
296 1UYY BGC BGC 5.34351
297 5FLJ QUE 5.37634
298 1FK8 NAD 5.44747
299 5I8F ML1 5.45455
300 1SWG BTN 5.46875
301 5TH5 MET 5.53506
302 1F9V ADP 5.53506
303 5KWW 6YA 5.53506
304 4RSE A6V 5.53506
305 3MF2 AMP 5.53506
306 4RZ3 ADP 5.53506
307 4O9S 2RY 5.5814
308 1XXR MAN 5.59006
309 1YYE 196 5.59701
310 2EB5 OXL 5.61798
311 4K55 H6P 5.64516
312 2GTE VA 5.64516
313 1GT4 UNA 5.66038
314 5APK 76E 5.66038
315 5HZX 2GE 5.68182
316 4R38 RBF 5.71429
317 3O76 GTB 5.74163
318 6GR0 F8W 5.74713
319 3ZW2 NAG GAL FUC 5.74713
320 3ZW2 GLA NAG GAL FUC 5.74713
321 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.78231
322 1YRX FMN 5.78512
323 4RYV ZEA 5.80645
324 1YUC EPH 5.88235
325 1TQP ATP 5.90406
326 2PUL ACP 5.90406
327 4R78 AMP 5.90406
328 1LSH PLD 5.90406
329 3LRE ADP 5.90406
330 3X01 AMP 5.90406
331 2H8Z 8CM 5.90406
332 3ZDS OMD 5.90406
333 5E70 RCD 5.90406
334 5CK5 GDP 5.90406
335 4OUJ LBT 5.90406
336 2VL8 UDP 5.90406
337 1GPM AMP 5.90406
338 3RMK BML 5.90406
339 2VL8 CTS 5.90406
340 3H4S ADP 5.92593
341 2CM4 RCL 6
342 2BHW NEX 6.03448
343 5UNJ RJW 6.12245
344 1ZDU P3A 6.12245
345 5ZFJ 9BF 6.1674
346 4N9I PCG 6.19048
347 4IBF 1D5 6.20155
348 2IDV M7G 6.21469
349 1U3R 338 6.22407
350 2YJD YJD 6.25
351 1VRP ADP 6.27306
352 3S6X SIA GAL BGC 6.27306
353 1SKQ GDP 6.27306
354 2WPW ACO 6.27306
355 1NF8 BOG 6.28019
356 1KGI T4A 6.29921
357 2GQS ADP 6.32911
358 2GQS C2R 6.32911
359 1DZK PRZ 6.36943
360 2WJG GDP 6.38298
361 3OGN 3OG 6.45161
362 5CIC 51R 6.48148
363 1C1L GAL BGC 6.56934
364 4MOB ADP 6.64207
365 3I0O ADP 6.64207
366 5AE9 OKO 6.64207
367 6C1S EFV 6.64207
368 3WV6 GAL BGC 6.64207
369 3WVR AMP 6.64207
370 3WV6 GAL GLC 6.64207
371 1GSA ADP 6.64207
372 2CH5 NDG 6.64207
373 2VBA P4T 6.64207
374 4NV7 COA 6.64207
375 5J6A P46 6.64207
376 4H6B 10X 6.66667
377 4TUZ 36J 6.66667
378 4X6F 3XU 6.66667
379 4MG8 27J 6.66667
380 4MG7 27H 6.66667
381 4IXW IXW 6.69291
382 1V9A SAH 6.69456
383 2BJ4 OHT 6.74603
384 5AAV GW5 6.74603
385 3KMZ EQO 6.76692
386 4TV1 36M 6.77291
387 4K3H 1OM 6.77966
388 5HV0 AKG 6.91244
389 2GC0 PAN 6.91489
390 5N2D 8J8 6.94444
391 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 6.95652
392 5JSP DQY 6.96517
393 3P7N FMN 6.97674
394 1AUX AGS 7.01107
395 5KDX GAL TNR 7.01107
396 4GK9 MAN BMA MAN MAN MAN 7.01107
397 3A5Y KAA 7.01107
398 1PK8 ATP 7.01107
399 3A5Z KAA 7.01107
400 5C9J STE 7.07071
401 4M20 COA 7.08661
402 5T7I LAT NAG GAL 7.09677
403 2PFC PLM 7.10383
404 4O4Z N2O 7.14286
405 4USI ATP 7.14286
406 5ODQ 9SB 7.14286
407 3B6C SDN 7.26496
408 5UC4 83S 7.27273
409 5B0I BOG 7.28863
410 5CHR 4NC 7.29927
411 4NON GDP 7.30769
412 1TT8 PHB 7.31707
413 3IWD M2T 7.35294
414 3TII ANP 7.38007
415 5W7B MYR 7.38007
416 3T1A 5MA 7.38007
417 1IS3 LAT 7.40741
418 4REF 3N0 7.42188
419 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 7.61905
420