| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043801
BDB043801
|
BDBM50014054
CON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
|
C33H48N6O8 656.781000 |
PKTPYJKZNRWOPT-OBBCHVIHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014054
|
Local ready
Direct docking supported
|
|
E3L043802
BDB043802
|
BDBM50014055
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NS1(=O)=O
|
C33H51N7O7S 689.880000 |
XVQJMBOSZQBZAX-MYHRABSESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014055
|
Local ready
Direct docking supported
|
|
E3L043803
BDB043803
|
BDBM50014056
CCCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
|
C35H52N6O7 668.836000 |
ISNKQRVZBOSGFV-VFFRCKCKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014056
|
Local ready
Direct docking supported
|
|
E3L043804
BDB043804
|
BDBM50014057
CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
|
C33H48N6O7 640.782000 |
ZRAZVNVATHTTIC-OBBCHVIHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014057
|
Local ready
Direct docking supported
|
|
E3L043805
BDB043805
|
BDBM50014058
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1
|
C32H46N6O7 626.755000 |
ZXQQJGXVTIEOHT-JSLVBRCRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014058
|
Local ready
Direct docking supported
|
|
E3L043806
BDB043806
|
BDBM50014059
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
|
C34H50N6O7 654.809000 |
NDENPPYDSJTEJR-MYHRABSESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014059
|
Local ready
Direct docking supported
|
|
E3L043807
BDB043807
|
BDBM50014060
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CN(CCO)C(=O)O1
|
C34H50N6O8 670.808000 |
JDEPQSWJJOQGPH-MYHRABSESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014060
|
Local ready
Direct docking supported
|
|
E3L043808
BDB043808
|
BDBM50014061
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCNC(=O)O1
|
C33H48N6O7 640.782000 |
NCXLMUDYABILBF-OBBCHVIHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014061
|
Local ready
Direct docking supported
|
|
E3L043809
BDB043809
|
BDBM50014062
CC(C)ON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
|
C35H52N6O8 684.835000 |
MUVJQZIFSBKHMD-VFFRCKCKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014062
|
Local ready
Direct docking supported
|
|
E3L043810
BDB043810
|
BDBM50014063
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CC(C)(C)C(=O)O1
|
C35H51N5O7 653.821000 |
DKBHUEXIOKTNTL-MYHRABSESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014063
|
Local ready
Direct docking supported
|
|
E3L043811
BDB043811
|
BDBM50014071
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)Cc2ccccc2)OC1=O
|
C43H66N6O12 859.031000 |
LRHAWEOLBYPKLR-BJKCDDIJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014071
|
Local ready
Direct docking supported
|
|
E3L043812
BDB043812
|
BDBM50014072
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)C(C)C)OC1=O
|
C34H50N6O7 654.809000 |
POTCTOHRDLVUOY-VFFRCKCKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014072
|
Local ready
Direct docking supported
|
|
E3L043813
BDB043813
|
BDBM50014073
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCOC)Cc2ccccc2)OC1=O
|
C35H52N6O7 668.836000 |
BGSKVEJIUFEIND-BQBSFFJSSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014073
|
Local ready
Direct docking supported
|
|
E3L043814
BDB043814
|
BDBM50014074
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOC)[C@H](OCOC)C2)OC1=O
|
C39H59N7O11 801.939000 |
JMMOGQZEXRYUGA-AZLCARDZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014074
|
Local ready
Direct docking supported
|
|
E3L043815
BDB043815
|
BDBM50014075
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](O)[C@@H](O)C2)OC1=O
|
C35H51N7O9 713.833000 |
QDIKJNAKIBUDPQ-XJHZBCOISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014075
|
Local ready
Direct docking supported
|
|
E3L043816
BDB043816
|
BDBM50014076
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)OC1=O
|
C43H67N7O13 890.045000 |
JCZSKVIIDNNKIA-MICZZVCOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014076
|
Local ready
Direct docking supported
|
|
E3L043817
BDB043817
|
BDBM50014077
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2CCOCC2)OC1=O
|
C35H51N7O8 697.834000 |
IYYVLVVSDIAVNT-STVCLKQXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014077
|
Local ready
Direct docking supported
|
|
E3L043818
BDB043818
|
BDBM50014078
CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]
|
C30H44N8O5 596.733000 |
KYZQHPHXYFTWRL-JSLVBRCRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50014078; PubChem:CID14590920
|
Local ready
Direct docking supported
|
|
E3L043819
BDB043819
|
BDBM50014079
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O
|
C34H50N6O7 654.809000 |
XRWIXYJMRXSNIB-GXPIJPPGSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014079
|
Local ready
Direct docking supported
|
|
E3L043820
BDB043820
|
BDBM50014080
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)CCOCOC)OC1=O
|
C36H55N7O9 729.876000 |
YLUIODVEQWMRRU-QEUNAIBPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50014080
|
Local ready
Direct docking supported
|