| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043301
BDB043301
|
BDBM50005441
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1
|
C45H54N4O4 714.951000 |
ODZLAERBESNOMU-UUJWRJEYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005441; PubChem:CID15659163
|
Local ready
Direct docking supported
|
|
E3L043302
BDB043302
|
BDBM50005442
C=CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C32H52N4O8S 652.855000 |
GECFWRLWUREZAB-GDZMZIAQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005442; PubChem:CID15659172
|
Local ready
Direct docking supported
|
|
E3L043303
BDB043303
|
BDBM50005443
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)OCC(F)(F)F
|
C31H49F3N4O8S 694.814000 |
OLVKUCXGMNZXGZ-JXSHCWFBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005443; PubChem:CID15659174
|
Local ready
Direct docking supported
|
|
E3L043304
BDB043304
|
BDBM50005444
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1
|
C33H50N4O7S3 710.985000 |
KWLQLHIFFCXIEX-JRTRUGKUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005444; PubChem:CID15659178
|
Local ready
Direct docking supported
|
|
E3L043305
BDB043305
|
BDBM50005445
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
|
C33H52N6O7S 676.881000 |
ZJDRDAKKIABCDV-JZYZJWFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50005445
|
Local ready
Direct docking supported
|
|
E3L043306
BDB043306
|
BDBM50005446
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)S(C)(=O)=O
|
C40H51N3O6S 701.930000 |
QBUNDQLKVGANHX-AVFYAHPBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005446; PubChem:CID15659153
|
Local ready
Direct docking supported
|
|
E3L043307
BDB043307
|
BDBM50005447
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
|
C41H52N4O5 680.890000 |
DGGIAXSZAHSRBI-FSOWVKKJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005447; PubChem:CID15659164
|
Local ready
Direct docking supported
|
|
E3L043308
BDB043308
|
BDBM50005448
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)S(=O)(=O)C(C)C
|
C42H55N3O6S 729.984000 |
RWMDXNLMJVAWDI-PEDBTRJESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50005448
|
Local ready
Direct docking supported
|
|
E3L043309
BDB043309
|
Alvespimycin
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
|
C32H48N4O8 616.756000 |
KUFRQPKVAWMTJO-LMZWQJSESA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50005781; PubChem:CID5288674
|
Local ready
Direct docking supported
|
|
E3L043310
BDB043310
|
BDBM50006119
CC[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
|
C31H50N4O6S 606.830000 |
MUNQGAHPVJUYDH-UMURLBKASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006119
|
Local ready
Direct docking supported
|
|
E3L043311
BDB043311
|
BDBM50006120
CC[C@@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1
|
C31H50N4O6S 606.830000 |
MUNQGAHPVJUYDH-JIHIRQPLSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006120
|
Local ready
Direct docking supported
|
|
E3L043312
BDB043312
|
BDBM50006121
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1
|
C35H50N4O6S 654.874000 |
VODBBWOBQAWRSZ-XDLVJANESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006121
|
Local ready
Direct docking supported
|
|
E3L043313
BDB043313
|
BDBM50006122
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
|
C35H52N4O6S 656.890000 |
BUKWTWOUAOQUOW-QCZWDIFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50006122; PubChem:CID10439298
|
Local ready
Direct docking supported
|
|
E3L043314
BDB043314
|
BDBM50006123
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
|
C36H47N3O4S 617.856000 |
BUPQQGHDPSNMRP-FWSFHBOASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006123
|
Local ready
Direct docking supported
|
|
E3L043315
BDB043315
|
BDBM50006124
CC[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
|
C31H50N4O6S 606.830000 |
MUNQGAHPVJUYDH-NLABLYSUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006124
|
Local ready
Direct docking supported
|
|
E3L043316
BDB043316
|
BDBM50006125
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
|
C36H49N3O4S 619.872000 |
FTMQICYEDNAYLG-GZXHTMMISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50006125; PubChem:CID15755402
|
Local ready
Direct docking supported
|
|
E3L043317
BDB043317
|
BDBM50006126
CC[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1
|
C31H50N4O6S 606.830000 |
MUNQGAHPVJUYDH-NHUCAYLPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006126
|
Local ready
Direct docking supported
|
|
E3L043318
BDB043318
|
BDBM50006127
CC(C)C[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
|
C33H54N4O6S 634.884000 |
KALQXTCVCGUSCK-GGOLWSEHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006127
|
Local ready
Direct docking supported
|
|
E3L043319
BDB043319
|
BDBM50006128
CC(C)C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
|
C33H54N4O6S 634.884000 |
KALQXTCVCGUSCK-DXSPFURFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006128
|
Local ready
Direct docking supported
|
|
E3L043320
BDB043320
|
BDBM50006129
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@H](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1
|
C36H52N4O6S 668.901000 |
DDPPBKSFIPPHAN-OSJIZEKLSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006129
|
Local ready
Direct docking supported
|