Receptor
PDB id Resolution Class Description Source Keywords
3H0Y 2.5 Å EC: 2.7.11.1 AURORA A IN COMPLEX WITH A BISANILINOPYRIMIDINE HOMO SAPIENS PROTEIN:INHIBITOR COMPLEX AURORA-A CELL CYCLE SERINE/THREOPROTEIN KINASE ATP-BINDING KINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERAS
Ref.: A CLASS OF 2,4-BISANILINOPYRIMIDINE AURORA A INHIBI UNUSUALLY HIGH SELECTIVITY AGAINST AURORA B. J.MED.CHEM. V. 52 3300 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
48B A:1;
Valid;
none;
ic50 = 0.006 uM
449.865 C23 H17 Cl F N5 O2 c1ccc...
SO4 A:2;
A:3;
A:392;
A:4;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
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 (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
32 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
33 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
34 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
36 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
37 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
38 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
39 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
40 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
41 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
43 5MOH - YTX C9 H10 O4 COc1cc(ccc....
44 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
45 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
46 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
49 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
50 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
51 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
52 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
53 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
54 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
55 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
56 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
57 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
58 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
60 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
61 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
62 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
63 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
64 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
65 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
66 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
68 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
70 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
71 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
72 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
74 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
75 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
76 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
77 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
78 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
79 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
81 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 48B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 48B 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: 9
This union binding pocket(no: 1) in the query (biounit: 5ew9.bio1) has 96 residues
No: Leader PDB Ligand Sequence Similarity
1 4FL3 ANP 38.3764
2 2H8H H8H 40.2214
3 4UXL 5P8 40.5904
4 3H9R TAK 41.6974
5 1K3A ACP 42.0664
6 5WNL STU 43.9114
7 4L9I 8PR 45.3875
8 2X2M X2M 45.7565
9 2F57 23D 48.3395
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