| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053001
BDB053001
|
BDBM50335374
COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)C=CC[C@H](C)OC2=O
|
C19H24O6 348.395000 |
QMEZKJBCLUGJTN-WFASDCNBSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50335374
|
Local ready
Direct docking supported
|
|
E3L053002
BDB053002
|
BDBM50335607
CC(=O)c1cccc(-c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)c1
|
C29H27BrN6O2 571.479000 |
YWPBJAFQNSHTDM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335607; PubChem:CID53321767
|
Local ready
Direct docking supported
|
|
E3L053003
BDB053003
|
BDBM50335608
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)no1
|
C25H29BrN8O 537.466000 |
GHWIHPCCWVAHLG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335608; PubChem:CID25153624
|
Local ready
Direct docking supported
|
|
E3L053004
BDB053004
|
BDBM50335609
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1
|
C26H31BrN8O 551.493000 |
GFLQCBTXTRCREJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335609; PubChem:CID25154041
|
Local ready
Direct docking supported
|
|
E3L053005
BDB053005
|
BDBM50335610
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1
|
C26H31ClN8O 507.042000 |
DRNKFZMXQOCVNA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335610; PubChem:CID46868086
|
Local ready
Direct docking supported
|
|
E3L053006
BDB053006
|
BDBM50335611
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(Cn6cccn6)cc5)[nH]c34)CC2)no1
|
C25H25BrN8O 533.434000 |
GJXNCIVQXIAUQN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335611; PubChem:CID46868087
|
Local ready
Direct docking supported
|
|
E3L053007
BDB053007
|
BDBM50335612
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(Cn6cccn6)cc5)[nH]c34)CC2)no1
|
C25H25ClN8O 488.983000 |
SBFGQMLEZYPNRY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335612; PubChem:CID46868212
|
Local ready
Direct docking supported
|
|
E3L053008
BDB053008
|
2-(4-(pyridin-2-yl)phenyl)-3H-imidazo[4,5-b]pyridine
c1ccc(-c2ccc(-c3nc4ncccc4[nH]3)cc2)nc1
|
C17H12N4 272.311000 |
FSOUOWBCYIGXPT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335613; PubChem:CID53316509
|
Local ready
Direct docking supported
|
|
E3L053009
BDB053009
|
BDBM50335614
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
|
C26H28BrN7O 534.462000 |
HQYNZSUEBKJXEL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335614; PubChem:CID53316508
|
Local ready
Direct docking supported
|
|
E3L053010
BDB053010
|
BDBM50335615
COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccncc5)CC4)c3[nH]2)cc1
|
C23H23BrN6O 479.382000 |
UYBVTIPOQNWOBR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335615; PubChem:CID46868651
|
Local ready
Direct docking supported
|
|
E3L053011
BDB053011
|
BDBM50335616
COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5coc(C(C)C)n5)CC4)c3[nH]2)cc1
|
C24H27BrN6O2 511.424000 |
SCAMHRDMXZULEX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335616; PubChem:CID23585535
|
Local ready
Direct docking supported
|
|
E3L053012
BDB053012
|
BDBM50335617
Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1
|
C27H30BrN7O 548.489000 |
NHYFIOPAILUTFS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50335617; PubChem:CID53317837
|
Local ready
Direct docking supported
|
|
E3L053013
BDB053013
|
Silmitasertib
O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
|
C19H12ClN3O2 349.777000 |
MUOKSQABCJCOPU-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50335638; PubChem:CID24748573
|
Local ready
Direct docking supported
|
|
E3L053014
BDB053014
|
BDBM50335639
O=c1[nH]c2c(Cc3nnn[nH]3)c3ccccc3n2c2ccccc12
|
C17H12N6O 316.324000 |
MUCVVURUYXBTPX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50335639; PubChem:CID9904988
|
Local ready
Direct docking supported
|
|
E3L053015
BDB053015
|
BDBM50335640
O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
|
C12H7NO3S 245.259000 |
SIINIMHTUGVQHA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50335640; PubChem:CID50941753
|
Local ready
Direct docking supported
|
|
E3L053016
BDB053016
|
4-Oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxamide
NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
|
C12H8N2O2S 244.275000 |
ZDNMGTLLRXPHFB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50335641; PubChem:CID50941755
|
Local ready
Direct docking supported
|
|
E3L053017
BDB053017
|
7-(hydroxymethyl)thieno[3,2-c]quinolin-4(5H)-one
O=c1[nH]c2cc(CO)ccc2c2sccc12
|
C12H9NO2S 231.276000 |
PXPHNDRTHCIMIA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50335642; PubChem:CID50941754
|
Local ready
Direct docking supported
|
|
E3L053018
BDB053018
|
AM-432
CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1
|
C29H32N2O5 488.584000 |
NNHVHOSSHPGFHJ-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50335954; PubChem:CID50901658
|
Local ready
Direct docking supported
|
|
E3L053019
BDB053019
|
BDBM50336316
Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
|
C29H28N6 460.585000 |
FUGZYLOFWXVFQU-OKDJAKQTSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50336316
|
Local ready
Direct docking supported
|
|
E3L053020
BDB053020
|
BDBM50336730
COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
|
C19H11F3N2O4S 420.368000 |
OBBIOCQFTMNSJI-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50336730; PubChem:CID75253234
|
Local ready
Direct docking supported
|