| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052461
BDB052461
|
Xav-939
Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
|
C14H11F3N2OS 312.316000 |
KLGQSVMIPOVQAX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50318567; PubChem:CID135418940
|
Local ready
Direct docking supported
|
|
E3L052462
BDB052462
|
BDBM50318568
COc1ccc(-c2nc3ncc(C4CC4)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C25H27N7O2S 489.605000 |
AXFARURNJIJQNK-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318568; PubChem:CID25151216
|
Local ready
Direct docking supported
|
|
E3L052463
BDB052463
|
BDBM50318569
CN(C)c1ccc(-c2nc3ncc(C#N)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C24H25N9OS 487.593000 |
FBULQQBMGHQLTO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318569; PubChem:CID46867805
|
Local ready
Direct docking supported
|
|
E3L052464
BDB052464
|
BDBM50318570
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C23H25BrN8OS 541.479000 |
CPMOSBBQHLDNNM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318570; PubChem:CID23585422
|
Local ready
Direct docking supported
|
|
E3L052465
BDB052465
|
BDBM50318571
O=C(CN1CCN(c2c(Br)cnc3nc[nH]c23)CC1)Nc1nccs1
|
C15H16BrN7OS 422.312000 |
KHNWPAGJZMTRNT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318571; PubChem:CID46867945
|
Local ready
Direct docking supported
|
|
E3L052466
BDB052466
|
BDBM50318572
CN(C)Cc1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C24H27BrN8OS 555.506000 |
FZHMGMAFTBBYMC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318572; PubChem:CID46867947
|
Local ready
Direct docking supported
|
|
E3L052467
BDB052467
|
BDBM50318573
O=C(CN1CCN(c2c(Br)cnc3nc(-c4ccccc4)[nH]c23)CC1)Nc1nccs1
|
C21H20BrN7OS 498.410000 |
CVZQTKSFZPNWGS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318573; PubChem:CID46867948
|
Local ready
Direct docking supported
|
|
E3L052468
BDB052468
|
BDBM50318574
COc1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C22H22ClN7O2S 483.985000 |
YITXETAYOLIYOM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318574; PubChem:CID46867949
|
Local ready
Direct docking supported
|
|
E3L052469
BDB052469
|
BDBM50318575
O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)CC1)Nc1nccs1
|
C26H29ClN8O2S 553.092000 |
GJCRGNNUWDUYFF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318575; PubChem:CID46868083
|
Local ready
Direct docking supported
|
|
E3L052470
BDB052470
|
BDBM50318576
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCNCC4)c3[nH]2)cc1
|
C18H21BrN6 401.312000 |
JHIAAOWEBWPFOE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318576; PubChem:CID23585419
|
Local ready
Direct docking supported
|
|
E3L052471
BDB052471
|
BDBM50318577
CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
|
C26H28ClN7O 490.011000 |
ATFCZBWLRVVWDU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318577; PubChem:CID46868352
|
Local ready
Direct docking supported
|
|
E3L052472
BDB052472
|
BDBM50318578
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5cccnc5)CC4)c3[nH]2)cc1
|
C25H27BrN8O 535.450000 |
TTWPXJKGYHYGKG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318578; PubChem:CID46868503
|
Local ready
Direct docking supported
|
|
E3L052473
BDB052473
|
BDBM50318579
CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5cccc(Cl)c5)CC4)c3[nH]2)cc1
|
C26H27Cl2N7O 524.456000 |
BQAVMICMINLKRC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318579; PubChem:CID46868504
|
Local ready
Direct docking supported
|
|
E3L052474
BDB052474
|
BDBM50318580
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(C(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
|
C25H26BrN7O 520.435000 |
BBGHGXDFMUZCHT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318580; PubChem:CID46868505
|
Local ready
Direct docking supported
|
|
E3L052475
BDB052475
|
BDBM50318581
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(S(=O)(=O)c5ccccc5)CC4)c3[nH]2)cc1
|
C24H25BrN6O2S 541.475000 |
LLNXIEBQULOTRS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318581; PubChem:CID46868506
|
Local ready
Direct docking supported
|
|
E3L052476
BDB052476
|
BDBM50318582
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(c5ccccc5)CC4)c3[nH]2)cc1
|
C24H25BrN6 477.410000 |
YRFSJKATAFOKCA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318582; PubChem:CID46868507
|
Local ready
Direct docking supported
|
|
E3L052477
BDB052477
|
BDBM50318583
CC(C)CN1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
|
C22H29BrN6 457.420000 |
KPJFDHNWODSGIS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318583; PubChem:CID46868508
|
Local ready
Direct docking supported
|
|
E3L052478
BDB052478
|
BDBM50318584
CC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
|
C25H28BrN7 506.452000 |
HIITXBGCPLLMTN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318584; PubChem:CID46868647
|
Local ready
Direct docking supported
|
|
E3L052479
BDB052479
|
BDBM50318585
CC(c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
|
C26H29ClN6 461.013000 |
BMJCQIUKICOIHH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318585; PubChem:CID46868648
|
Local ready
Direct docking supported
|
|
E3L052480
BDB052480
|
BDBM50318586
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccncc5)CC4)c3[nH]2)cc1
|
C24H26BrN7 492.425000 |
MISIVIAMAATYRA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50318586; PubChem:CID46868649
|
Local ready
Direct docking supported
|