| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044361
BDB044361
|
Pro-Trp(CHO)-Pro-Phe-His-Statine-Ile-Trp(CHO)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]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
|
C63H79N13O11 1194.405000 |
YVJDYVNEBPHLJT-YBJUPOOLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022988; PubChem:CID44459725
|
Local ready
Direct docking supported
|
|
E3L044362
BDB044362
|
BDBM50022989
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](CCCCN)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](Cc1ccccc1)C(N)=O
|
C57H78N12O8 1059.327000 |
QCNUHYGRPWMIEF-XPRLTGHUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022989; PubChem:CID73347126
|
Local ready
Direct docking supported
|
|
E3L044363
BDB044363
|
His-Pro-Phe-His-Statine-Val-Tyr-Lys
CC(C)CC(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)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
|
C54H77N13O11 1084.290000 |
LHCVHFYYHVHLKH-IMSQBHOQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022990; PubChem:CID44459578
|
Local ready
Direct docking supported
|
|
E3L044364
BDB044364
|
BDBM50022991
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](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
|
C57H73N13O8 1068.294000 |
SGKYHVQAQODDDE-QYNJHLBCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022991; PubChem:CID73351707
|
Local ready
Direct docking supported
|
|
E3L044365
BDB044365
|
Pro-His-Pro-Phe-Arg-Phe-Phe-Val-Tyr-Lys
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C69H92N16O12 1337.595000 |
UDGXXMNTDDOSNG-CSXZFWIZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022992; PubChem:CID44274654
|
Local ready
Direct docking supported
|
|
E3L044366
BDB044366
|
H-Pro-Trp(For)-Pro-Trp(For)-His-Nva(Ph)(Ph)-Ile-Phe-NH2
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](Cc1ccccc1)C(N)=O
|
C66H77N13O10 1212.423000 |
ISHOJMUWLCEBCW-PDNVURFPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022993; PubChem:CID73347125
|
Local ready
Direct docking supported
|
|
E3L044367
BDB044367
|
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]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
|
C46H63N7O7 826.052000 |
WSGQUPKXRVXRPX-SZCWUSRXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022994; PubChem:CID44459673
|
Local ready
Direct docking supported
|
|
E3L044368
BDB044368
|
Pro-His-Pro-Phe-His-StatineNH2
CC(C)C[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@@H](O)CC(N)=O
|
C39H55N11O7 789.939000 |
VJSDDODVYCLGDV-MRNVWEPHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022995; PubChem:CID73351708
|
Local ready
Direct docking supported
|
|
E3L044369
BDB044369
|
acetyl-Pro-His-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(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
|
C59H86N16O12 1211.437000 |
BQKHFXGIHSRFJR-LRMMTFMPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022996; PubChem:CID44459589
|
Local ready
Direct docking supported
|
|
E3L044370
BDB044370
|
BDBM50022997
CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
|
C20H23N5O 349.438000 |
HRFBSHHNIMWMNO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022997; PubChem:CID90037556
|
Local ready
Direct docking supported
|
|
E3L044371
BDB044371
|
BDBM50023020
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1
|
C30H49N3O7S 595.803000 |
AHFUJJHWTNWRFD-XDWXJERXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023020; PubChem:CID90663775
|
Local ready
Direct docking supported
|
|
E3L044372
BDB044372
|
BDBM50023021
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCCc1ccccc1
|
C32H47N3O5S 585.811000 |
OZZYTVPCZNRXQO-NXKWUFEUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023021; PubChem:CID90663749
|
Local ready
Direct docking supported
|
|
E3L044373
BDB044373
|
BDBM50023022
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSc1ccccc1
|
C33H45N5O5S 623.820000 |
ZUWHVNGPQGDVBP-GIFPIDKJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023022; PubChem:CID90663753
|
Local ready
Direct docking supported
|
|
E3L044374
BDB044374
|
BDBM50023023
CC(C)CCC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C29H49N3O5 519.727000 |
OXMZVCCLJUZXAE-UHRQBARKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023023; PubChem:CID90663768
|
Local ready
Direct docking supported
|
|
E3L044375
BDB044375
|
BDBM50023024
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCCCc1ccccc1
|
C33H49N3O5S 599.838000 |
MSHZWEWZGLJLLF-GDZXGLFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023024; PubChem:CID90663748
|
Local ready
Direct docking supported
|
|
E3L044376
BDB044376
|
BDBM50023025
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1
|
C37H53N5O5S 679.928000 |
SUPOWGINMOGKBY-JDIHBLRXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50023025
|
Local ready
Direct docking supported
|
|
E3L044377
BDB044377
|
BDBM50023026
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)CC(C)C
|
C31H49N5O7S 635.828000 |
GGJQHHDYMXXKAP-LGTXBLIGSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50023026
|
Local ready
Direct docking supported
|
|
E3L044378
BDB044378
|
BDBM50023027
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCc1ccccc1
|
C31H45N3O5S 571.784000 |
CYJSCUAPHHHIDK-VCWDAVCJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023027; PubChem:CID90663750
|
Local ready
Direct docking supported
|
|
E3L044379
BDB044379
|
BDBM50023028
CC(C)CC[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
|
C31H49N5O5 571.763000 |
RLQYVIBTMGXQBU-LGTXBLIGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50023028; PubChem:CID90663782
|
Local ready
Direct docking supported
|
|
E3L044380
BDB044380
|
BDBM50023029
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(COC1)C2
|
C20H21N5O2 363.421000 |
RTZIZMCIJALUIE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50023029; PubChem:CID73292579
|
Local ready
Direct docking supported
|