| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L048901
BDB048901
|
BDBM50224750
CN(C)c1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1
|
C15H13F3N4 306.291000 |
WGRWYEJKUYJJOR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224750; PubChem:CID44433684
|
Local ready
Direct docking supported
|
|
E3L048902
BDB048902
|
2-(4-(piperidin-2-yl)phenyl)-3H-imidazo[4,5-b]pyridine
c1cnc2nc(-c3ccc(C4CCCCN4)cc3)[nH]c2c1
|
C17H18N4 278.359000 |
OJJFXGWUZGXUPJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224751; PubChem:CID44433682
|
Local ready
Direct docking supported
|
|
E3L048903
BDB048903
|
2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridine
COc1ccc(-c2nc3ncccc3[nH]2)cc1
|
C13H11N3O 225.251000 |
WMYZMFTTWXCYPB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224752; PubChem:CID4388543
|
Local ready
Direct docking supported
|
|
E3L048904
BDB048904
|
BDBM50224753
CC(=O)c1cccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)c1
|
C22H20N4O 356.429000 |
DGOXZRXHOSLBIX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224753; PubChem:CID44433689
|
Local ready
Direct docking supported
|
|
E3L048905
BDB048905
|
BDBM50224754
COc1cc2ncnc(N3CCN(CC(=O)Nc4nccs4)CC3)c2cc1OC
|
C19H22N6O3S 414.491000 |
YQUKPELNLFOLEV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224754; PubChem:CID44433670
|
Local ready
Direct docking supported
|
|
E3L048906
BDB048906
|
BDBM50224755
COc1cc2ncnc(N3CCN(CCOc4ccccc4)CC3)c2cc1OC
|
C22H26N4O3 394.475000 |
AKOPGRIAVAATDN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224755; PubChem:CID44433673
|
Local ready
Direct docking supported
|
|
E3L048907
BDB048907
|
BDBM50224756
CN(C)c1ccc(-c2nc3ncc(-c4cccc(O)c4)cc3[nH]2)cc1
|
C20H18N4O 330.391000 |
BLPQAVCUNCMBIR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224756; PubChem:CID44433688
|
Local ready
Direct docking supported
|
|
E3L048908
BDB048908
|
BDBM50224757
COc1ccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1
|
C21H20N4O 344.418000 |
LMDQKFVXYFATNQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224757; PubChem:CID44433686
|
Local ready
Direct docking supported
|
|
E3L048909
BDB048909
|
BDBM50224758
CN(C)c1cccc(-c2nc3ncccc3[nH]2)c1
|
C14H14N4 238.294000 |
RGXBDYFOMLYONR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224758; PubChem:CID44433678
|
Local ready
Direct docking supported
|
|
E3L048910
BDB048910
|
Pmid17935989C25
N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
|
C20H18ClN7O3S 471.930000 |
AZTMYWWWILJAKW-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50224883; PubChem:CID44444843
|
Local ready
Direct docking supported
|
|
E3L048911
BDB048911
|
BDBM50225835
Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
|
C21H27NO5 373.449000 |
IMYPSTHZBIWMNA-NBEIKUQISA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50225835
|
Local ready
Direct docking supported
|
|
E3L048912
BDB048912
|
3-amino-6-methyl-5-pyridin-4-yl-1H-pyridin-2-one
Cc1nc(O)c(N)cc1-c1ccncc1
|
C11H11N3O 201.229000 |
PODUQVUYRAXKPI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50226223; PubChem:CID12799333
|
Local ready
Direct docking supported
|
|
E3L048913
BDB048913
|
BDBM50226298
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
|
C47H67N7O10 890.092000 |
JVHYJYRMDZDSFP-VOHVACSJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226298
|
Local ready
Direct docking supported
|
|
E3L048914
BDB048914
|
BDBM50226299
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
|
C39H65N5O10 763.974000 |
BTIJRGLHWQSSBG-CXZRMZRFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226299
|
Local ready
Direct docking supported
|
|
E3L048915
BDB048915
|
Cbz-Phe-Phe-Sta-Ala-Sta-OH
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O
|
C45H61N5O10 832.008000 |
HFNYGDLEULFDOF-HBLAKGRZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50226300; PubChem:CID13384512
|
Local ready
Direct docking supported
|
|
E3L048916
BDB048916
|
BDBM50226301
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
|
C44H67N5O9 810.046000 |
KRISBXWBBVUZGV-XJBRGVOTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226301
|
Local ready
Direct docking supported
|
|
E3L048917
BDB048917
|
BDBM50226306
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
|
C46H63N5O10 846.035000 |
WPCFURQHDKJTAG-BUASJALBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226306
|
Local ready
Direct docking supported
|
|
E3L048918
BDB048918
|
BDBM50226307
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C43H65N5O10 812.018000 |
GDWNAJGFHLZQOE-RVOSYNNASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226307
|
Local ready
Direct docking supported
|
|
E3L048919
BDB048919
|
BDBM50226308
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
|
C47H67N7O10 890.092000 |
JVHYJYRMDZDSFP-LDAJARFKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226308
|
Local ready
Direct docking supported
|
|
E3L048920
BDB048920
|
BDBM50226408
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
|
C34H53N5O6S 659.894000 |
GYCBDZKROMUPOU-KRCBVYEFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50226408
|
Local ready
Direct docking supported
|