| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044341
BDB044341
|
BDBM50022967
CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C34H56N4O6 616.844000 |
BOUHZYTWYYRZAT-JSRHHAARSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022967; PubChem:CID90663463
|
Local ready
Direct docking supported
|
|
E3L044342
BDB044342
|
BDBM50022968
CC(C)CC(=O)NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C32H50N6O6 614.788000 |
JWAFWUAKQKLORR-FWEHEUNISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022968
|
Local ready
Direct docking supported
|
|
E3L044343
BDB044343
|
Pro-His-Pro-Phe-His-5-amino-valeric acid-Ile-Phe-NH2
CCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC
|
C51H69N13O8 992.196000 |
MZEOIJURGXUCSF-QFSRUOIDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022969; PubChem:CID73345600
|
Local ready
Direct docking supported
|
|
E3L044344
BDB044344
|
Pro-Phe-His-Statine-Ile-Phe-NH2
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
|
C43H61N9O7 816.017000 |
CXPVMEQWLSMBDT-JAIGLRJXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022971; PubChem:CID44459812
|
Local ready
Direct docking supported
|
|
E3L044345
BDB044345
|
BDBM50022972
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
|
C69H78N14O11 1279.470000 |
HYGQZXWITQQXTQ-SCQQAKGJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022972; PubChem:CID73354699
|
Local ready
Direct docking supported
|
|
E3L044346
BDB044346
|
Pro-Phe-His-delta-ornithine-Val-Tyr-Lys-NH2
CC(C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
|
C45H66N12O8 903.099000 |
VFSINJNHKAZJLJ-CXWHUAPYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022973; PubChem:CID73347122
|
Local ready
Direct docking supported
|
|
E3L044347
BDB044347
|
BDBM50022974
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
|
C52H61N11O8 968.129000 |
XSRSCSOMHQMZSM-RCPSFPEASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022974; PubChem:CID73347123
|
Local ready
Direct docking supported
|
|
E3L044348
BDB044348
|
Phe-Statine-Ile-Phe-NH2
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
|
C32H47N5O5 581.758000 |
RPVJYTILLBNREF-VLQRUCLQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022975; PubChem:CID44459674
|
Local ready
Direct docking supported
|
|
E3L044349
BDB044349
|
BDBM50022976
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CC1)C2
|
C20H21N5O 347.422000 |
STCNDRXGYAQSKS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022976; PubChem:CID73292578
|
Local ready
Direct docking supported
|
|
E3L044350
BDB044350
|
Pro-His-Pro-Phe-His-Statine-Ile-His-Lys
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C57H84N16O11 1169.400000 |
XTEXKANGLALXRB-UAUAYLGKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022977; PubChem:CID73345602
|
Local ready
Direct docking supported
|
|
E3L044351
BDB044351
|
BDBM50022978
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
|
C54H75N13O9 1050.276000 |
JMGIIRMWNYKAGT-LAISRXKHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022978
|
Local ready
Direct docking supported
|
|
E3L044352
BDB044352
|
Pro-Phe-His-Statine-NH2
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(O)CC(N)=O
|
C28H41N7O5 555.680000 |
INIPXLSQVATMRA-WKCARCATSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022979; PubChem:CID44459672
|
Local ready
Direct docking supported
|
|
E3L044353
BDB044353
|
H-Pro-Trp(For)-Pro-Phe-His-Nva(Ph)(Ph)-Ile-Trp(For)-NH2
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
|
C66H77N13O10 1212.423000 |
WYJLNXNVRYZYBA-PDNVURFPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022980; PubChem:CID73345601
|
Local ready
Direct docking supported
|
|
E3L044354
BDB044354
|
Pro-his-Pro-Phe-Phe-Statine-Ile-Phe-NH2
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
|
C57H77N11O9 1060.311000 |
HRAGGFFHLFEKDL-JRIXABMKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022981; PubChem:CID44459691
|
Local ready
Direct docking supported
|
|
E3L044355
BDB044355
|
D-His-Pro-Phe-His-Phe-Phe-Val-Tyr
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
|
C58H70N12O9 1079.273000 |
YPXOZWHSLYDQHQ-WDOUPTQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022982; PubChem:CID44274653
|
Local ready
Direct docking supported
|
|
E3L044356
BDB044356
|
BDBM50022983
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC(F)(F)C2
|
C18H17F2N5O 357.364000 |
MEKYNOFETGQGRE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022983; PubChem:CID90037453
|
Local ready
Direct docking supported
|
|
E3L044357
BDB044357
|
Pro-Phe-His-Statine-Ile-His-Lys
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C46H70N12O9 935.141000 |
NPPLNDSCZRLFNU-LSCWTOAESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022984; PubChem:CID44459814
|
Local ready
Direct docking supported
|
|
E3L044358
BDB044358
|
Pro-Phe-His-Phe-Phe-Val-Tyr-Lys-NH2
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
|
C58H74N12O9 1083.305000 |
PFKVECNEIFOXBT-COQAPAFSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022985; PubChem:CID44459577
|
Local ready
Direct docking supported
|
|
E3L044359
BDB044359
|
Acetyl-Pro-Phe-His-Statine-Ile-His-Lys
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C48H72N12O10 977.178000 |
FQLPRRQKYVYDDP-GZVOAUIBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022986; PubChem:CID44459588
|
Local ready
Direct docking supported
|
|
E3L044360
BDB044360
|
BDBM50022987
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
|
C49H60N10O7 901.082000 |
AKKFNEAFLQTONH-TUNZNOOFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022987; PubChem:CID73347124
|
Local ready
Direct docking supported
|