| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L048881
BDB048881
|
BDBM50224558
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
|
C30H46N6O6 586.734000 |
HLLVGQRVFKYVAZ-YOARHHSOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50224558; PubChem:CID44282140
|
Local ready
Direct docking supported
|
|
E3L048882
BDB048882
|
His-Leu-Leu-Val-Phe-OCH3
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
|
C33H51N7O6 641.814000 |
ONSDGSQYTZTOGO-XLIKFSOKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50224559; PubChem:CID44276708
|
Local ready
Direct docking supported
|
|
E3L048883
BDB048883
|
BDBM50224731
CN(C)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1
|
C14H13ClN4 272.739000 |
ZVFVCZFMGYYLHN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224731; PubChem:CID5205832
|
Local ready
Direct docking supported
|
|
E3L048884
BDB048884
|
BDBM50224732
COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
|
C21H23FN4O2 382.439000 |
ZJOTWAJZHISRRW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224732; PubChem:CID44433672
|
Local ready
Direct docking supported
|
|
E3L048885
BDB048885
|
BDBM50224733
Cc1ccnc2nc(-c3ccc(N(C)C)cc3)[nH]c12
|
C15H16N4 252.321000 |
OJDDMMLMBHSAGO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224733; PubChem:CID44433693
|
Local ready
Direct docking supported
|
|
E3L048886
BDB048886
|
BDBM50224734
CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C23H25ClN8OS 497.028000 |
QYKHWEFPFAGNEV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224734; PubChem:CID16202152
|
Local ready
Direct docking supported
|
|
E3L048887
BDB048887
|
2-(4-(pyrrolidin-1-yl)phenyl)-3H-imidazo[4,5-b]pyridine
c1cnc2nc(-c3ccc(N4CCCC4)cc3)[nH]c2c1
|
C16H16N4 264.332000 |
PXDVYKILWWGVFG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224736; PubChem:CID44433681
|
Local ready
Direct docking supported
|
|
E3L048888
BDB048888
|
BDBM50224737
Cc1cnc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1
|
C15H16N4 252.321000 |
GLDWLULTSDGYCD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224737; PubChem:CID44433685
|
Local ready
Direct docking supported
|
|
E3L048889
BDB048889
|
BDBM50224738
CN(C)c1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1
|
C14H13ClN4 272.739000 |
VGCVCNOAIAVKLV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224738; PubChem:CID44433694
|
Local ready
Direct docking supported
|
|
E3L048890
BDB048890
|
BDBM50224739
CN(C)c1ccc(-c2nc3cc[nH]cc-3n2)cc1
|
C14H14N4 238.294000 |
GMMYZPCVUZWGSA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50224739
|
Local ready
Direct docking supported
|
|
E3L048891
BDB048891
|
BDBM50224740
CN(C)c1ccc(-c2nc3ncccc3[nH]2)cc1
|
C14H14N4 238.294000 |
UTJAALOGNBZRBL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224740; PubChem:CID21506922
|
Local ready
Direct docking supported
|
|
E3L048892
BDB048892
|
BDBM50224741
COc1cc2ncnc(N3CCN(C(C)c4ccccc4)CC3)c2cc1OC
|
C22H26N4O2 378.476000 |
IYEYFZMBKDLGTM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224741; PubChem:CID44433675
|
Local ready
Direct docking supported
|
|
E3L048893
BDB048893
|
BDBM50224742
CN(C)c1ccc(-c2nc3nccc(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
|
C23H26N8OS 462.583000 |
VFWMNSOXRYPIMW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224742; PubChem:CID44433695
|
Local ready
Direct docking supported
|
|
E3L048894
BDB048894
|
2-(3-methoxyphenyl)-3H-imidazo[4,5-b]pyridine
COc1cccc(-c2nc3ncccc3[nH]2)c1
|
C13H11N3O 225.251000 |
NPEMPJUYXZCGFH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224743; PubChem:CID44433680
|
Local ready
Direct docking supported
|
|
E3L048895
BDB048895
|
BDBM50224744
COc1cc2ncnc(N3CCN(CC(=O)N4CCCC4)CC3)c2cc1OC
|
C20H27N5O3 385.468000 |
ADDGLIWAHQSILK-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224744; PubChem:CID44433668
|
Local ready
Direct docking supported
|
|
E3L048896
BDB048896
|
BDBM50224745
CN(C)c1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1
|
C14H13BrN4 317.190000 |
PZCXULXVWAJPMJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224745; PubChem:CID44433683
|
Local ready
Direct docking supported
|
|
E3L048897
BDB048897
|
BDBM50224746
COc1cc2ncnc(N3CCN(CC(=O)N(C)c4ccccc4)CC3)c2cc1OC
|
C23H27N5O3 421.501000 |
LXDUHHAIMOHGDE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224746; PubChem:CID44433669
|
Local ready
Direct docking supported
|
|
E3L048898
BDB048898
|
6,7-Dimethoxy-4-(4-phenethylpiperazin-1-yl)quinazoline
COc1cc2ncnc(N3CCN(CCc4ccccc4)CC3)c2cc1OC
|
C22H26N4O2 378.476000 |
MHSOOWVQWCZXBA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224747; PubChem:CID44433666
|
Local ready
Direct docking supported
|
|
E3L048899
BDB048899
|
BDBM50224748
COc1cc2ncnc(N3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
|
C25H26N4O2 414.509000 |
LIVJHDPMBURHQZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224748; PubChem:CID44433676
|
Local ready
Direct docking supported
|
|
E3L048900
BDB048900
|
BDBM50224749
CN(C)c1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc1
|
C14H12Cl2N4 307.184000 |
OBBXDMUVNYZBPW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50224749; PubChem:CID44433692
|
Local ready
Direct docking supported
|