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Receptor
PDB id Resolution Class Description Source Keywords
5ORO 2.12 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA-A KINASE IN COMPLEX WITH AN ALLO BINDING FRAGMENT HOMO SAPIENS KINASE ALLOSTERIC INHIBITOR FRAGMENT TRANSFERASE
Ref.: CHARACTERIZATION OF THREE DRUGGABLE HOT-SPOTS IN TH AURORA-A/TPX2 INTERACTION USING BIOCHEMICAL, BIOPHY AND FRAGMENT-BASED APPROACHES. ACS CHEM. BIOL. V. 12 2906 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:402;
A:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ADP A:401;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
A5H A:404;
Valid;
none;
submit data
236.721 C11 H9 Cl N2 S c1cc(...
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: ADP; Similar ligands found: 452
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 0.9 1
4 A2D 0.895522 0.971831
5 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Ligand no: 2; Ligand: A5H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A5H 1 1
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