| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043161
BDB043161
|
BDBM50002990
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
|
C34H49N5O6S 655.862000 |
GLGHTVSPWJNXLJ-KRCBVYEFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50002990
|
Local ready
Direct docking supported
|
|
E3L043162
BDB043162
|
BDBM50002991
CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
|
C42H59N7O7S 806.043000 |
LLNBNPMOZDFLAZ-ZYADHFCISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50002991
|
Local ready
Direct docking supported
|
|
E3L043163
BDB043163
|
BDBM50002992
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
|
C31H47N7O5S2 661.895000 |
PDNQJHCIOPMOOL-FWEHEUNISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50002992
|
Local ready
Direct docking supported
|
|
E3L043164
BDB043164
|
BDBM50002993
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CSc1ccccn1
|
C35H48N6O5S 664.873000 |
BVZQIUZSCHYLLR-WKWNBGBUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50002993
|
Local ready
Direct docking supported
|
|
E3L043165
BDB043165
|
BDBM50002994
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
|
C36H51N5O5S2 697.968000 |
PKLACMNPILZKAG-DNUNIWOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50002994; PubChem:CID11765277
|
Local ready
Direct docking supported
|
|
E3L043166
BDB043166
|
BDBM50002995
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)COc1ccccn1
|
C35H48N6O6 648.805000 |
XAWWSXOSEQDVHQ-WKWNBGBUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50002995; PubChem:CID44344922
|
Local ready
Direct docking supported
|
|
E3L043167
BDB043167
|
Morpholinomethyl macrocycle derivative 35
CC(C)(N)CC(=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
|
C37H57N5O9 715.889000 |
ZSPUXSIPYOHJGU-WMPLLBGISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003165; PubChem:CID10032774
|
Local ready
Direct docking supported
|
|
E3L043168
BDB043168
|
BDBM50003166
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C31H45N3O9 603.713000 |
QGHUJEGPAPCLTQ-ZUZZFMILSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003166; PubChem:CID44348560
|
Local ready
Direct docking supported
|
|
E3L043169
BDB043169
|
BDBM50003167
O=C(/C=C/c1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C32H45N3O8 599.725000 |
YCOIIHDSLBTVOU-XDJWFVSOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003167; PubChem:CID10461191
|
Local ready
Direct docking supported
|
|
E3L043170
BDB043170
|
BDBM50003168
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C37H57N3O10S 735.941000 |
QDBSOAYINWNSQN-HVXHYHBXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003168; PubChem:CID10462689
|
Local ready
Direct docking supported
|
|
E3L043171
BDB043171
|
BDBM50003170
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CO1
|
C31H45N3O9 603.713000 |
RMNNILASEWTICU-ARXPIFDKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003170; PubChem:CID44348384
|
Local ready
Direct docking supported
|
|
E3L043172
BDB043172
|
BDBM50003171
CCN(CC)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
|
C37H58N4O9 702.890000 |
MBXIQNNQZWUDGS-PXSNYUHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003171
|
Local ready
Direct docking supported
|
|
E3L043173
BDB043173
|
BDBM50003172
CC(C)(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
|
C37H57N3O9 687.875000 |
QHJYMHIZURGIPU-YNAQIGMBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003172
|
Local ready
Direct docking supported
|
|
E3L043174
BDB043174
|
BDBM50003173
CCCCC1CCCC(=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 |
DUXACQJRHUDRNF-YNAQIGMBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003173; PubChem:CID44348443
|
Local ready
Direct docking supported
|
|
E3L043175
BDB043175
|
BDBM50003174
CC(C)(CC(=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)NC(=O)OC(C)(C)C
|
C42H65N5O11 816.006000 |
BRMJQTLRJXVQCZ-JSLIYCFZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003174
|
Local ready
Direct docking supported
|
|
E3L043176
BDB043176
|
BDBM50003175
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CO1
|
C32H44N4O8 612.724000 |
HITZLXHHRLNIJO-KYYACDKCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003175; PubChem:CID11758460
|
Local ready
Direct docking supported
|
|
E3L043177
BDB043177
|
BDBM50003176
CC(C)(C)OC(=O)N1CCC[C@H]1C(=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
|
C42H63N5O11 813.990000 |
NEAFQQNIRKVTIZ-NLSCPPDKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003176
|
Local ready
Direct docking supported
|
|
E3L043178
BDB043178
|
BDBM50003177
CC(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
|
C35H53N3O9 659.821000 |
PXHMLCBAGUJPKY-HZTNGUQMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50003177
|
Local ready
Direct docking supported
|
|
E3L043179
BDB043179
|
BDBM50003178
CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
|
C35H53N3O9 659.821000 |
NHIDXNXRBZTBGE-OLYOVEGESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003178; PubChem:CID44348562
|
Local ready
Direct docking supported
|
|
E3L043180
BDB043180
|
BDBM50003179
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
|
C31H45N3O9 603.713000 |
BHBNBJBFBDFBDK-XISKMWBLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50003179; PubChem:CID44348731
|
Local ready
Direct docking supported
|