Receptor
PDB id Resolution Class Description Source Keywords
5DRD 2.13 Å EC: 2.7.11.1 AURORA A KINASE IN COMPLEX WITH ATP IN SPACE GROUP P6122 HOMO SAPIENS AURORA A KINASE MITOTIC KINASE PPI TRANSFERASE
Ref.: ALLOSTERIC MODULATION OF AURKA KINASE ACTIVITY BY A SMALL-MOLECULE INHIBITOR OF ITS PROTEIN-PROTEIN INT WITH TPX2. SCI REP V. 6 28528 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
ATP A:402;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
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 (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
3 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
4 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
5 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
6 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
7 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
9 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
11 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
13 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
14 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
15 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
16 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
17 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
20 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
21 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
22 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
23 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
24 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
26 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
27 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
28 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
30 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
31 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
33 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
34 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
35 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
36 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
37 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
38 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
39 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
40 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
41 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
3 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
4 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
5 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
6 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
7 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
9 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
11 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
13 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
14 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
15 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
16 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
17 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
20 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
21 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
22 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
23 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
24 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
26 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
27 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
28 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
30 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
31 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
33 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
34 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
35 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
36 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
37 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
38 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
39 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
40 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
41 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
50% Homology Family (492)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
2 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
3 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
4 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
5 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
6 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
7 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
8 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
9 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
10 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
11 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
12 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
13 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
14 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
15 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
16 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
17 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
18 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
19 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
20 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
21 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
22 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
23 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
24 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
25 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
26 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
27 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
28 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
29 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
30 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
31 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
32 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
33 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
34 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
35 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
36 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
37 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
38 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
39 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
40 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
41 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
42 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
43 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
44 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
45 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
46 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
47 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
48 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
49 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
50 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
51 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
52 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
53 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
54 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
55 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
56 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
57 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
58 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
59 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
60 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
61 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
62 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
63 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
64 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
65 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
66 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
67 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
68 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
69 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
70 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
71 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
72 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
73 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
74 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
75 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
76 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
77 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
78 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
79 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
80 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
81 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
82 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
83 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
84 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
85 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
86 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
87 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
88 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
89 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
90 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
91 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
92 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
93 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
94 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
95 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
96 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
97 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
98 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
99 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
100 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
101 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
102 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
103 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
104 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
105 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
106 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
107 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
108 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
109 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
110 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
111 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
112 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
113 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
114 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
115 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
116 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
117 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
118 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
119 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
120 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
121 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
122 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
123 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
124 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
125 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
126 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
127 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
128 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
129 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
130 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
131 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
132 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
133 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
134 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
135 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
136 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
137 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
138 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
139 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
140 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
141 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
142 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
143 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
144 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
145 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
146 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
147 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
148 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
149 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
150 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
151 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
152 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
153 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
154 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
155 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
156 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
157 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
158 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
159 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
160 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
161 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
162 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
163 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
164 1H08 - BYP BWP n/a n/a
165 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
166 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
167 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
168 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
169 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
170 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
171 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
172 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
173 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
174 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
175 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
176 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
177 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
178 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
179 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
180 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
181 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
182 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
183 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
184 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
185 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
186 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
187 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
188 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
189 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
190 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
191 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
192 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
193 5MOH - YTX C9 H10 O4 COc1cc(ccc....
194 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
195 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
196 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
197 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
198 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
199 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
200 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
201 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
202 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
203 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
204 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
205 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
206 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
207 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
208 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
209 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
210 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
211 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
212 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
213 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
214 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
215 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
216 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
217 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
218 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
219 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
220 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
221 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
222 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
223 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
224 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
225 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
226 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
227 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
228 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
229 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
230 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
231 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
232 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
233 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
234 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
235 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
236 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
237 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
238 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
239 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
240 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
241 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
242 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
243 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
244 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
245 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
246 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
247 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
248 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
249 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
250 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
251 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
252 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
253 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
254 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
255 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
256 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
257 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
258 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
259 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
260 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
261 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
262 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
263 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
264 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
265 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
266 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
267 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
268 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
269 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
270 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
271 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
272 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
273 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
275 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
276 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
277 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
278 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
279 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
280 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
281 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
282 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
283 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
284 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
285 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
286 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
287 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
288 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
289 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
290 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
291 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
292 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
293 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
294 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
295 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
296 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
297 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
298 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
299 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
300 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
301 4DGO ic50 = 0.57 uM 0JW C10 H10 N2 O3 c1cc(c(cc1....
302 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
303 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
304 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
305 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
306 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
307 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
308 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
309 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
310 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
311 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
312 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
313 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
314 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
315 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
316 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
317 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
318 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
319 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
320 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
321 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
322 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
323 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
324 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
325 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
326 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
328 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
329 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
330 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
331 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
332 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
333 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
334 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
335 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
336 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
337 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
338 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
339 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
340 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
341 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
342 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
343 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
344 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
345 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
346 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
347 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
348 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
349 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
350 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
351 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
352 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
353 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
354 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
355 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
357 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
358 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
359 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
360 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
361 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
362 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
363 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
364 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
365 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
366 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
367 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
368 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
369 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
370 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
371 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
372 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
373 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
374 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
375 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
376 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
377 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
378 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
379 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
380 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
381 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
382 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
383 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
384 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
385 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
386 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
387 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
388 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
389 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
390 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
391 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
392 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
393 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
394 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
395 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
396 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
397 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
398 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
399 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
400 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
401 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
402 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
403 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
404 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
405 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
406 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
407 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
408 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
409 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
410 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
411 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
412 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
413 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
414 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
415 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
416 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
417 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
418 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
419 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
420 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
421 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
422 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
423 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
424 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
425 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
426 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
427 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
428 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
429 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
430 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
431 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
432 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
433 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
434 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
435 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
436 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
437 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
438 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
439 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
440 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
441 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
442 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
443 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
444 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
445 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
446 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
447 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
448 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
449 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
450 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
451 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
452 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
453 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
454 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
455 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
456 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
457 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
458 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
459 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
460 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
461 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
462 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
463 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
464 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
465 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
466 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
467 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
468 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
469 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
470 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
471 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
472 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
473 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
474 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
475 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
476 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
477 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
478 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
479 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
480 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
481 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
482 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
483 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
484 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
485 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
486 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
487 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
488 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
489 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
490 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
491 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
492 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATP; Similar ligands found: 404
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 AQP 0.985507 1
3 5FA 0.985507 1
4 B4P 0.927536 0.971831
5 AP5 0.927536 0.971831
6 BA3 0.913043 0.971831
7 ADP 0.9 1
8 A2D 0.884058 0.971831
9 SAP 0.84 0.945946
10 AGS 0.84 0.945946
11 AN2 0.810811 0.985915
12 25L 0.809524 0.985915
13 APR 0.802632 0.971831
14 AR6 0.802632 0.971831
15 M33 0.8 0.958333
16 TAT 0.794872 0.958904
17 ACQ 0.794872 0.972222
18 AD9 0.792208 0.972222
19 ACP 0.789474 0.972222
20 A 0.788732 0.971429
21 AMP 0.788732 0.971429
22 ANP 0.772152 0.972222
23 ADX 0.753247 0.873418
24 CA0 0.753247 0.945205
25 A22 0.746988 0.985915
26 50T 0.74359 0.958333
27 APC 0.734177 0.958904
28 PRX 0.734177 0.893333
29 ABM 0.733333 0.917808
30 ATF 0.731707 0.958904
31 ITT 0.730769 0.943662
32 7D4 0.730769 0.905405
33 ADQ 0.729412 0.945205
34 AMP MG 0.72 0.891892
35 AP2 0.714286 0.958904
36 A12 0.714286 0.958904
37 A1R 0.709302 0.907895
38 SRA 0.706667 0.918919
39 5AL 0.698795 0.931507
40 OAD 0.693182 0.945205
41 ADP MG 0.6875 0.905405
42 AU1 0.6875 0.972222
43 SRP 0.682353 0.906667
44 G5P 0.680851 0.921053
45 BEF ADP 0.679012 0.881579
46 ADP BEF 0.679012 0.881579
47 25A 0.678161 0.971831
48 3OD 0.677778 0.945205
49 4AD 0.670455 0.92
50 G3A 0.670213 0.921053
51 00A 0.662921 0.883117
52 ADV 0.662651 0.932432
53 ADP PO3 0.662651 0.943662
54 RBY 0.662651 0.932432
55 BIS 0.659341 0.933333
56 5SV 0.659091 0.848101
57 8QN 0.659091 0.931507
58 OOB 0.659091 0.931507
59 GTA 0.65625 0.886076
60 ATP MG 0.654762 0.905405
61 UP5 0.653061 0.92
62 AMO 0.651685 0.932432
63 PAJ 0.651685 0.884615
64 2A5 0.650602 0.918919
65 MAP 0.647727 0.945946
66 3AT 0.647059 0.971831
67 AHX 0.644444 0.896104
68 DLL 0.644444 0.931507
69 PAP 0.642857 0.985714
70 ATR 0.642857 0.971429
71 PTJ 0.641304 0.896104
72 7D3 0.6375 0.905405
73 3UK 0.637363 0.918919
74 SON 0.634146 0.932432
75 A4P 0.633663 0.843373
76 ALF ADP 0.632184 0.87013
77 ADP ALF 0.632184 0.87013
78 LAD 0.630435 0.860759
79 WAQ 0.630435 0.883117
80 PR8 0.630435 0.85
81 AFH 0.628866 0.884615
82 DTP 0.627907 0.905405
83 GAP 0.627907 0.893333
84 ANP MG 0.625 0.894737
85 VO4 ADP 0.625 0.931507
86 ADP VO4 0.625 0.931507
87 1ZZ 0.623656 0.839506
88 TXA 0.623656 0.932432
89 FYA 0.623656 0.905405
90 ME8 0.623656 0.839506
91 NB8 0.623656 0.896104
92 T5A 0.621359 0.841463
93 RAB 0.619718 0.84507
94 ADN 0.619718 0.84507
95 XYA 0.619718 0.84507
96 9SN 0.610526 0.871795
97 48N 0.61 0.896104
98 AP0 0.607843 0.896104
99 FA5 0.604167 0.906667
100 YAP 0.604167 0.894737
101 TXD 0.60396 0.907895
102 6V0 0.60396 0.896104
103 NXX 0.60396 0.932432
104 NAI 0.60396 0.907895
105 DND 0.60396 0.932432
106 NAX 0.60396 0.873418
107 ADP BMA 0.602151 0.918919
108 A2R 0.6 0.985915
109 OMR 0.598039 0.851852
110 TXE 0.598039 0.907895
111 XAH 0.597938 0.839506
112 DAL AMP 0.593407 0.905405
113 7DT 0.593023 0.985714
114 AOC 0.592593 0.821918
115 4UV 0.591837 0.894737
116 DDS 0.590909 0.878378
117 139 0.590476 0.873418
118 CNA 0.584906 0.932432
119 6AD 0.58427 0.909091
120 5AS 0.583333 0.77907
121 5N5 0.581081 0.819444
122 4UU 0.58 0.894737
123 4TC 0.576923 0.896104
124 ADJ 0.575472 0.851852
125 5CD 0.573333 0.805556
126 A4D 0.573333 0.819444
127 RGT 0.571429 0.958904
128 A3P 0.571429 0.971429
129 7D5 0.56962 0.878378
130 LAQ 0.568627 0.839506
131 YLP 0.563107 0.819277
132 A A 0.5625 0.944444
133 UPA 0.561905 0.907895
134 AV2 0.56044 0.917808
135 COD 0.559633 0.811765
136 4UW 0.557692 0.860759
137 JB6 0.556701 0.883117
138 3AM 0.555556 0.929577
139 ATP A A A 0.555556 0.930556
140 A2P 0.552941 0.957143
141 TYM 0.552381 0.906667
142 NA7 0.552083 0.958904
143 EP4 0.551282 0.753247
144 MYR AMP 0.55102 0.817073
145 PPS 0.549451 0.873418
146 YLB 0.54717 0.819277
147 YLC 0.54717 0.839506
148 NAD 0.545455 0.931507
149 DAT 0.545455 0.905405
150 G5A 0.544444 0.77907
151 M2T 0.544304 0.734177
152 DTA 0.544304 0.786667
153 3DH 0.54321 0.773333
154 128 0.542857 0.776471
155 AHZ 0.538462 0.817073
156 SSA 0.537634 0.8
157 GTP 0.537634 0.92
158 MTA 0.5375 0.773333
159 IOT 0.537037 0.831325
160 A3D 0.535714 0.918919
161 TYR AMP 0.534653 0.881579
162 AR6 AR6 0.533981 0.917808
163 7MD 0.533981 0.8625
164 YLA 0.53211 0.819277
165 AMP DBH 0.529412 0.893333
166 IMO 0.529412 0.929577
167 TAD 0.528846 0.884615
168 AYB 0.527273 0.809524
169 A5A 0.526882 0.807229
170 TSB 0.526316 0.819277
171 EAD 0.525424 0.873418
172 2AM 0.52439 0.943662
173 6RE 0.52381 0.759494
174 7DD 0.522727 0.985714
175 V3L 0.521739 0.971831
176 AVV 0.520833 0.896104
177 BTX 0.517857 0.841463
178 NAE 0.517241 0.894737
179 54H 0.515789 0.788235
180 VMS 0.515789 0.788235
181 52H 0.515789 0.77907
182 NSS 0.515464 0.8
183 BT5 0.513274 0.831325
184 NAQ 0.512821 0.871795
185 ZAS 0.511905 0.766234
186 A3N 0.511628 0.786667
187 J7C 0.511628 0.769231
188 5X8 0.511111 0.763158
189 53H 0.510417 0.77907
190 5CA 0.510417 0.8
191 ARU 0.510204 0.860759
192 ARG AMP 0.509434 0.829268
193 AF3 ADP 3PG 0.509259 0.8375
194 LA8 ALF 3PG 0.509259 0.8375
195 ALF ADP 3PG 0.509259 0.8375
196 ZID 0.508475 0.918919
197 P1H 0.508197 0.851852
198 OVE 0.505882 0.905405
199 S4M 0.505747 0.666667
200 LPA AMP 0.504673 0.817073
201 7MC 0.504587 0.841463
202 DZD 0.5 0.884615
203 LSS 0.5 0.761364
204 DSZ 0.5 0.8
205 P5A 0.5 0.744444
206 DSH 0.5 0.725
207 FB0 0.5 0.804598
208 MAO 0.5 0.759036
209 NDE 0.495935 0.932432
210 N0B 0.495798 0.819277
211 M24 0.495726 0.85
212 YLY 0.495726 0.809524
213 NJP 0.495575 0.945946
214 NVA LMS 0.494949 0.761364
215 MGP 0.494737 0.884615
216 6C6 0.494624 0.881579
217 NAJ PZO 0.491379 0.848101
218 0WD 0.491228 0.921053
219 LEU LMS 0.49 0.761364
220 6G0 0.489583 0.884615
221 GJV 0.488636 0.75
222 6FA 0.488189 0.841463
223 5AD 0.486842 0.746479
224 GSU 0.485149 0.77907
225 KAA 0.485149 0.752809
226 71V 0.483146 0.907895
227 NEC 0.482759 0.746667
228 A3G 0.482759 0.8
229 NAD IBO 0.482456 0.87013
230 ODP 0.482456 0.909091
231 FAS 0.48062 0.851852
232 FAD 0.48062 0.851852
233 7D7 0.480519 0.743243
234 FDA 0.480315 0.833333
235 N6P 0.48 0.915493
236 2SA 0.479167 0.932432
237 GP3 0.478723 0.921053
238 4TA 0.478261 0.807229
239 G A A A 0.478261 0.871795
240 SFG 0.478261 0.75
241 NPW 0.477876 0.886076
242 NDP 0.477876 0.921053
243 NDC 0.47619 0.871795
244 YSA 0.47619 0.77907
245 MGO 0.474227 0.860759
246 6IA 0.473684 0.8375
247 TXP 0.473684 0.921053
248 GDP 0.473684 0.92
249 NZQ 0.473684 0.909091
250 A7D 0.472527 0.776316
251 SFD 0.469231 0.734043
252 ZDA 0.468085 0.864865
253 SA8 0.468085 0.707317
254 A5D 0.468085 0.786667
255 12D 0.46789 0.785714
256 PGS 0.467391 0.883117
257 MHZ 0.467391 0.697674
258 62F 0.466165 0.8625
259 DA 0.465909 0.878378
260 D5M 0.465909 0.878378
261 GGZ 0.464646 0.825
262 SAH 0.463158 0.74359
263 SAI 0.463158 0.734177
264 NAJ PYZ 0.46281 0.85
265 FAY 0.462687 0.8625
266 Y3J 0.4625 0.726027
267 PO4 PO4 A A A A PO4 0.460784 0.902778
268 AAM 0.460674 0.971429
269 RFL 0.459259 0.821429
270 SMM 0.459184 0.686047
271 AMZ 0.458824 0.916667
272 C2R 0.458824 0.90411
273 SAM 0.458333 0.690476
274 A3S 0.456522 0.810811
275 FNK 0.455224 0.804598
276 7C5 0.453704 0.818182
277 AAT 0.453608 0.707317
278 EEM 0.453608 0.690476
279 XNP 0.452991 0.873418
280 AIR 0.451219 0.901408
281 62X 0.45098 0.666667
282 GSP 0.45 0.873418
283 ETB 0.45 0.833333
284 DCA 0.45 0.823529
285 U A G G 0.449153 0.883117
286 NIA 0.448276 0.822785
287 AMP NAD 0.447154 0.881579
288 A3T 0.446809 0.821918
289 K15 0.446602 0.682353
290 A A A 0.446602 0.905405
291 PUA 0.446281 0.884615
292 6K6 0.445545 0.930556
293 GEK 0.445545 0.7375
294 4YB 0.445455 0.761364
295 S7M 0.444444 0.690476
296 DG1 0.443548 0.921053
297 1DG 0.443548 0.921053
298 Z5A 0.443548 0.77907
299 COA 0.442623 0.823529
300 0T1 0.442623 0.823529
301 WSA 0.442478 0.788235
302 8BR 0.43956 0.906667
303 101 0.438202 0.878378
304 IDP 0.4375 0.918919
305 NAP 0.435484 0.945205
306 APU 0.434783 0.894737
307 A U 0.434783 0.87013
308 7RP 0.433333 0.928571
309 A6D 0.432692 0.722892
310 CAO 0.432 0.795455
311 AMX 0.432 0.833333
312 COS 0.432 0.804598
313 TAP 0.432 0.907895
314 J7V 0.432 0.833333
315 30N 0.432 0.752688
316 V1N 0.431193 0.917808
317 649 0.429825 0.744444
318 P5F 0.429577 0.823529
319 NA0 0.428571 0.932432
320 CMX 0.428571 0.823529
321 7RA 0.428571 0.957747
322 SCO 0.428571 0.823529
323 0UM 0.427184 0.698795
324 GAV 0.427184 0.884615
325 ACK 0.426966 0.861111
326 1RB 0.426966 0.885714
327 QQY 0.426966 0.815789
328 GCP 0.425743 0.896104
329 G1R 0.425743 0.907895
330 FAM 0.425197 0.804598
331 FCX 0.425197 0.795455
332 ACO 0.425197 0.795455
333 GNH 0.424242 0.907895
334 F2N 0.423611 0.813953
335 GDC 0.422018 0.884615
336 GDD 0.422018 0.884615
337 GKE 0.422018 0.884615
338 HAX 0.421875 0.804598
339 3AD 0.421687 0.805556
340 GNP 0.421569 0.896104
341 FA9 0.42069 0.864198
342 KB1 0.420561 0.698795
343 TM1 0.420561 0.77381
344 H6Y 0.42 0.945205
345 2MC 0.419847 0.769231
346 3KK 0.418605 0.804598
347 FYN 0.418605 0.823529
348 S8M 0.417476 0.759494
349 2VA 0.416667 0.8
350 NHD 0.416667 0.905405
351 26A 0.416667 0.763158
352 QQX 0.41573 0.805195
353 SOP 0.415385 0.804598
354 OXK 0.415385 0.804598
355 COK 0.415385 0.804598
356 MCD 0.415385 0.804598
357 CA6 0.415385 0.729167
358 YE1 0.413534 0.813953
359 FAI 0.413043 0.916667
360 AS 0.413043 0.833333
361 RMB 0.413043 0.873239
362 1VU 0.412214 0.795455
363 CO6 0.412214 0.804598
364 CMC 0.412214 0.804598
365 NMX 0.412214 0.76087
366 SXZ 0.411215 0.710843
367 ANZ 0.410714 0.8
368 SCA 0.410448 0.804598
369 PLP AAD 0.409836 0.741573
370 SCD 0.409091 0.823529
371 CAJ 0.409091 0.804598
372 NAD BBN 0.408759 0.841463
373 NVA 2AD 0.408163 0.74359
374 D3Y 0.407767 0.789474
375 CC5 0.407407 0.816901
376 U G A 0.407407 0.839506
377 KH3 0.40708 0.674419
378 SLU 0.406504 0.770115
379 G 0.40625 0.906667
380 5GP 0.40625 0.906667
381 BCO 0.406015 0.804598
382 IVC 0.406015 0.813953
383 A1S 0.406015 0.804598
384 MLC 0.406015 0.804598
385 3HC 0.406015 0.813953
386 1HE 0.406015 0.786517
387 GTG 0.405405 0.886076
388 NMN AMP PO4 0.404959 0.87013
389 3D1 0.404762 0.773333
390 3L1 0.404762 0.773333
391 CMP 0.404255 0.901408
392 2BA 0.404255 0.915493
393 SO8 0.40404 0.789474
394 VRT 0.40404 0.769231
395 MCA 0.402985 0.795455
396 CAA 0.402985 0.813953
397 COO 0.402985 0.804598
398 NAD CJ3 0.402878 0.811765
399 G2R 0.401869 0.884615
400 3NZ 0.401869 0.782051
401 ZZB 0.4 0.77381
402 MC4 0.4 0.76087
403 2FA 0.4 0.813333
404 2CP 0.4 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EW9; Ligand: 5VC; Similar sites found: 351
This union binding pocket(no: 1) in the query (biounit: 5ew9.bio1) has 92 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2D6M LBT 0.001175 0.50422 None
2 4ZU4 4TG 0.004394 0.47637 None
3 5N8V KZZ 0.04067 0.43768 None
4 4ZSI GLP 0.04524 0.42198 None
5 5NTW 98N 0.03399 0.4007 0.77821
6 3LGS SAH 0.04749 0.41539 1.1236
7 3LGS ADE 0.04749 0.41539 1.1236
8 5HCN DAO 0.03063 0.44893 1.14943
9 1IIU RTL 0.04918 0.40967 1.14943
10 5IXK 6EW 0.03567 0.41926 1.31579
11 4WPF 3SN 0.04021 0.40726 1.51515
12 4XMF HSM 0.01523 0.40899 1.63043
13 2QBU SAH 0.03799 0.42048 1.72414
14 4NOS ITU 0.02989 0.44555 1.84502
15 1NHZ 486 0.02302 0.42899 1.84502
16 4KBS PX2 0.02418 0.40536 1.86047
17 4FE2 ADP 0.009314 0.46654 1.96078
18 4FE2 AIR 0.04122 0.43374 1.96078
19 4BQY FNT 0.01196 0.44344 1.98413
20 3KYG 5GP 5GP 0.01466 0.44194 2.20264
21 3VPB ADP 0.002823 0.46205 2.21402
22 3VPC ADP 0.01111 0.4421 2.21402
23 1F52 ADP 0.03701 0.43301 2.21402
24 2PK3 A2R 0.01969 0.43244 2.21402
25 5U5G NAP 0.02299 0.41022 2.21402
26 4PU5 ANP 0.04898 0.40746 2.21402
27 3W68 VIV 0.03918 0.41229 2.25564
28 1ZP9 ATP 0.0001673 0.55749 2.32558
29 3T50 FMN 0.03015 0.42571 2.34375
30 4O4F ATP 0.03248 0.41172 2.41935
31 5HW4 SAM 0.04822 0.41011 2.41935
32 4O4F IHP 0.0395 0.40552 2.41935
33 1OFL NGK GCD 0.0006033 0.542 2.58303
34 5C3R AKG 0.002519 0.48519 2.58303
35 5C3R HMU 0.002519 0.48519 2.58303
36 3ZJX BOG 0.0146 0.4685 2.58303
37 2VVG ADP 0.03525 0.45123 2.58303
38 5C1P ADP 0.04492 0.42826 2.58303
39 2WPX ACO 0.0361 0.4244 2.58303
40 2GVJ DGB 0.03172 0.42187 2.58303
41 3DNT ATP 0.03008 0.4156 2.58303
42 1TMX HGX 0.03945 0.41452 2.58303
43 4Y24 TD2 0.02161 0.44985 2.5974
44 1QY8 RDI 0.0239 0.43699 2.60223
45 5VBC SAH 0.01206 0.45651 2.62009
46 5VAH SAH 0.02202 0.4422 2.62009
47 4NAE 1GP 0.04031 0.44019 2.66667
48 5L83 ASP TRP GLU ILE VAL 0.01304 0.4584 2.67857
49 4QAC KK3 0.04057 0.40497 2.76498
50 1H8S AIC 0.02725 0.4479 2.77778
51 3TDC 0EU 0.0005767 0.54501 2.95203
52 2AWN ADP 0.03329 0.46141 2.95203
53 2VQD AP2 0.00763 0.45332 2.95203
54 2FDW D3G 0.03227 0.44359 2.95203
55 3K5I ADP 0.0135 0.44078 2.95203
56 1I7L ATP 0.02481 0.41967 2.95203
57 2HJR APR 0.04658 0.40632 2.95203
58 3T4L ZEA 0.03305 0.42644 2.96296
59 1WPY BTN 0.03685 0.40489 2.97872
60 4ELG 52J 0.01868 0.42818 3.01205
61 4ELG 52I 0.03922 0.40166 3.01205
62 3NZ1 3NY 0.01896 0.45516 3.06513
63 1SN0 T44 0.02457 0.44302 3.07692
64 4LA7 A1O 0.01597 0.42643 3.10881
65 5W2I ADP 0.03248 0.41398 3.11284
66 5W2I I3P 0.03248 0.41398 3.11284
67 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.01168 0.43287 3.19149
68 4AZ3 S35 0.03007 0.41799 3.22581
69 4WOE ADP 0.004154 0.50265 3.32103
70 5KJW 53C 0.005764 0.4921 3.32103
71 3TDV GDP 0.006429 0.46389 3.32103
72 5LUN OGA 0.01949 0.46069 3.32103
73 1HXD BTN 0.01244 0.44885 3.32103
74 1SQI 869 0.01639 0.44579 3.32103
75 4U98 ACP 0.01644 0.44572 3.32103
76 3B6R CRN 0.01023 0.43536 3.32103
77 4NS3 NAD 0.02124 0.43362 3.32103
78 3B6R ADP 0.03013 0.43156 3.32103
79 5LUN ARG 0.01261 0.42883 3.32103
80 3RDE OYP 0.04625 0.4087 3.32103
81 1MV8 GDX 0.03967 0.40755 3.32103
82 4WUJ FMN 0.02462 0.43029 3.40136
83 3EFS BTN 0.01714 0.43844 3.43348
84 1QY1 PRZ 0.00115 0.49099 3.44828
85 4ZBY URA 0.02862 0.45783 3.60825
86 3JU6 ANP 0.0136 0.47 3.69004
87 4OCV ANP 0.005985 0.46201 3.69004
88 5MRH Q9Z 0.01633 0.46089 3.69004
89 1S4M LUM 0.01258 0.42648 3.69004
90 4XTX 590 0.03496 0.40015 3.7037
91 3E85 BSU 0.01228 0.40512 3.79747
92 1UI0 URA 0.01448 0.47774 3.90244
93 1EWJ BLM 0.01451 0.41501 3.96825
94 4B4Q A2G GAL NAG FUC GAL GLC 0.04024 0.4418 3.97351
95 2XG5 EC2 0.004576 0.49436 4.04624
96 2XG5 EC5 0.004576 0.49436 4.04624
97 4ZS4 ATP 0.0001651 0.54204 4.05904
98 3PDT ADP 0.0007669 0.52159 4.05904
99 2IF8 ADP 0.009373 0.47962 4.05904
100 4DFU QUE 0.03714 0.4439 4.05904
101 3VOT ADP 0.04493 0.43158 4.05904
102 5HMR FDZ 0.03637 0.42714 4.05904
103 2SFP PPI 0.038 0.4261 4.05904
104 2ZTG A5A 0.0457 0.41894 4.05904
105 3W0O ADP 0.03099 0.40438 4.05904
106 3W0O HY0 0.03099 0.40438 4.05904
107 3EB9 FLC 0.02326 0.42876 4.13534
108 5K53 STE 0.008585 0.45073 4.19847
109 4XPL ACO 0.03923 0.42248 4.29448
110 3TAY MN0 0.0237 0.41826 4.29448
111 3W5J GDP 0.02657 0.45973 4.41176
112 1TZD ADP 0.015 0.46633 4.42804
113 5LX9 OLB 0.02484 0.43932 4.42804
114 5LX9