| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043181
BDB043181
|
BDBM50003180
CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
|
C36H55N3O9 673.848000 |
GXKQSVOQUMYOED-HZTNGUQMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003180
|
Local ready
Direct docking supported
|
|
E3L043182
BDB043182
|
BDBM50003181
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C36H51Cl3N4O11 822.180000 |
XNAWXALRYUGAJB-PGYNUPFDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003181
|
Local ready
Direct docking supported
|
|
E3L043183
BDB043183
|
BDBM50003182
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C32H47N3O9 617.740000 |
RWNYUMYDMQYQNX-NZQWNEQESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003182; PubChem:CID44348563
|
Local ready
Direct docking supported
|
|
E3L043184
BDB043184
|
BDBM50003183
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C36H54N4O10 702.846000 |
IEYBVWBXMQBTAO-VLHRWJQDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003183
|
Local ready
Direct docking supported
|
|
E3L043185
BDB043185
|
BDBM50003184
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C36H54N4O10 702.846000 |
QYTJNGKCKAAPFJ-YNAQIGMBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003184
|
Local ready
Direct docking supported
|
|
E3L043186
BDB043186
|
BDBM50003185
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C37H56N4O10 716.873000 |
HANAVPDNPGTSDP-PXSNYUHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003185
|
Local ready
Direct docking supported
|
|
E3L043187
BDB043187
|
BDBM50003186
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C32H48N4O8 616.756000 |
KFDITVSMQWLPBY-MVVJZGTDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003186; PubChem:CID44324268
|
Local ready
Direct docking supported
|
|
E3L043188
BDB043188
|
BDBM50003187
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C32H48N4O8 616.756000 |
UFBZILSGLCZWAN-MVVJZGTDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003187; PubChem:CID15689670
|
Local ready
Direct docking supported
|
|
E3L043189
BDB043189
|
BDBM50003188
CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
|
C35H54N4O9 674.836000 |
QDBIHKYFJADMNR-HZTNGUQMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003188
|
Local ready
Direct docking supported
|
|
E3L043190
BDB043190
|
BDBM50003189
O=C(COc1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C31H45N3O9 603.713000 |
PLGNSUDOWASPAQ-DAMQTCOWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003189; PubChem:CID10077376
|
Local ready
Direct docking supported
|
|
E3L043191
BDB043191
|
BDBM50003190
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C32H47N3O9 617.740000 |
MAVHIIBMOVIQQB-SEURSRMOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003190; PubChem:CID44348685
|
Local ready
Direct docking supported
|
|
E3L043192
BDB043192
|
BDBM50003191
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)CO1
|
C39H59N5O11 773.925000 |
BATHXHHTBDJHHT-RNPUFIIPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003191
|
Local ready
Direct docking supported
|
|
E3L043193
BDB043193
|
BDBM50003192
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC2CN3CCC2CC3)CO1
|
C39H59N5O8 725.928000 |
KUQRLGWOANPHCW-PWCIQWMJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003192
|
Local ready
Direct docking supported
|
|
E3L043194
BDB043194
|
BDBM50003193
CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
|
C36H55N3O9 673.848000 |
HODFMANXJCFDSE-YNAQIGMBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003193
|
Local ready
Direct docking supported
|
|
E3L043195
BDB043195
|
BDBM50003194
COCCOCCOCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C40H62N4O13 806.951000 |
MBTPMLYQBGFCQI-KUHJYSOOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003194
|
Local ready
Direct docking supported
|
|
E3L043196
BDB043196
|
BDBM50003195
CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C41H63N5O11 801.979000 |
KKVGOVAVZNEJIG-LBLUXMPTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003195
|
Local ready
Direct docking supported
|
|
E3L043197
BDB043197
|
Tozasertib
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
|
C23H28N8OS 464.599000 |
GCIKSSRWRFVXBI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004205; PubChem:CID5494449
|
Local ready
Direct docking supported
|
|
E3L043198
BDB043198
|
Enmd-2076
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
|
C21H25N7 375.480000 |
BLQYVHBZHAISJM-CMDGGOBGSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004206; PubChem:CID16041424
|
Local ready
Direct docking supported
|
|
E3L043199
BDB043199
|
BDBM50004207
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
|
C21H26N8O2 422.493000 |
JCYZOYYFUNAVJA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004207; PubChem:CID72196135
|
Local ready
Direct docking supported
|
|
E3L043200
BDB043200
|
BDBM50004208
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
|
C20H24N8O2 408.466000 |
NKTDXYYRTOEURO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004208; PubChem:CID90654763
|
Local ready
Direct docking supported
|